1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid

C19H27N3O3 — CID 108832368

IUPAC1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
SMILESCC(N/C=C(/C#N)C(=O)N1CCC(C(=O)O)CC1)C1CC2CCC1C2
InChIInChI=1S/C19H27N3O3/c1-12(17-9-13-2-3-15(17)8-13)21-11-16(10-20)18(23)22-6-4-14(5-7-22)19(24)25/h11-15,17,21H,2-9H2,1H3,(H,24,25)/b16-11-
InChIKeyNZSRXRJVPGPRIB-WJDWOHSUSA-N
MW345.44 g/mol
LogP2.13
Rot. Bonds5

About 1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid

1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 108832368) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID108832368
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
SMILESCC(N/C=C(/C#N)C(=O)N1CCC(C(=O)O)CC1)C1CC2CCC1C2
InChIInChI=1S/C19H27N3O3/c1-12(17-9-13-2-3-15(17)8-13)21-11-16(10-20)18(23)22-6-4-14(5-7-22)19(24)25/h11-15,17,21H,2-9H2,1H3,(H,24,25)/b16-11-
InChIKeyNZSRXRJVPGPRIB-WJDWOHSUSA-N
XLogP2.13
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820083
4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823439
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836820
2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846836
1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832076
1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832116
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823812
1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832315
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863547
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822693
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]propanoic acid
CID 108862216
2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108831032

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid (CID 108832368) is 1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid is CC(N/C=C(/C#N)C(=O)N1CCC(C(=O)O)CC1)C1CC2CCC1C2.
What is the InChIKey of 1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is NZSRXRJVPGPRIB-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-12(17-9-13-2-3-15(17)8-13)21-11-16(10-20)18(23)22-6-4-14(5-7-22)19(24)25/h11-15,17,21H,2-9H2,1H3,(H,24,25)/b16-11-.
What are the key properties of 1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 108832368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).