ethyl (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidin-3-yl]carbonylamino]pent-4-ynoate

Systemtic Name: ethyl (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidin-3-yl]carbonylamino]pent-4-ynoate Openeye Name: ethyl (3S)-3-[[(3R)-1-[(E)-3-(4-piperidyl)prop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoate CAS Name: (3S)-3-[[oxo-[(3R)-1-[(E)-1-oxo-3-(4-piperidinyl)prop-2-enyl]-3-piperidinyl]methyl]amino]-4-pentynoic acid ethyl ester IUPAC Name: ethyl (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoate Traditional Name: (3S)-3-[[(3R)-1-[(E)-3-(4-piperidyl)acryloyl]nipecotoyl]amino]pent-4-ynoic acid ethyl ester Formula: C21H31N3O4 MolecularWeight: 389.48854

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C#C)NC(=O)C1CCCN(C1)C(=O)C=CC2CCNCC2

Isomeric SMILES

CCOC(=O)C[C@@H](C#C)NC(=O)[C@@H]1CCCN(C1)C(=O)/C=C/C2CCNCC2

InChI

InChI=1S/C21H31N3O4/c1-3-18(14-20(26)28-4-2)23-21(27)17-6-5-13-24(15-17)19(25)8-7-16-9-11-22-12-10-16/h1,7-8,16-18,22H,4-6,9-15H2,2H3,(H,23,27)/b8-7+/t17-,18-/m1/s1