1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid

C16H18N4O3 — CID 108832121

IUPAC1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESN#C/C(=C/NCc1cccnc1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H18N4O3/c17-8-14(11-19-10-12-2-1-5-18-9-12)15(21)20-6-3-13(4-7-20)16(22)23/h1-2,5,9,11,13,19H,3-4,6-7,10H2,(H,22,23)/b14-11-
InChIKeySLDDMGIGLNQEAR-KAMYIIQDSA-N
MW314.34 g/mol
LogP0.90
Rot. Bonds5

About 1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid

1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 108832121) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID108832121
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESN#C/C(=C/NCc1cccnc1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H18N4O3/c17-8-14(11-19-10-12-2-1-5-18-9-12)15(21)20-6-3-13(4-7-20)16(22)23/h1-2,5,9,11,13,19H,3-4,6-7,10H2,(H,22,23)/b14-11-
InChIKeySLDDMGIGLNQEAR-KAMYIIQDSA-N
XLogP0.90
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate
CID 73374399
1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832362
4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108831851
1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832282
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile
CID 108838342
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831821
(Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832018
2-[(pyridin-3-ylmethylamino)methylidene]propanedinitrile
CID 17199659
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108862942
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
CID 108832506
1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832281
(Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862471

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid (CID 108832121) is 1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid is N#C/C(=C/NCc1cccnc1)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is SLDDMGIGLNQEAR-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H18N4O3/c17-8-14(11-19-10-12-2-1-5-18-9-12)15(21)20-6-3-13(4-7-20)16(22)23/h1-2,5,9,11,13,19H,3-4,6-7,10H2,(H,22,23)/b14-11-.
What are the key properties of 1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 108832121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).