6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H18N2O3 — CID 81404994

IUPAC6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@@H](NC(=O)C1CC=CCC1C(=O)O)c1ccncc1
InChIInChI=1S/C15H18N2O3/c1-10(11-6-8-16-9-7-11)17-14(18)12-4-2-3-5-13(12)15(19)20/h2-3,6-10,12-13H,4-5H2,1H3,(H,17,18)(H,19,20)/t10-,12?,13?/m1/s1
InChIKeySBVZLWVZQJGYSB-QFWMXSHPSA-N
MW274.32 g/mol
LogP1.93
Rot. Bonds4

About 6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 81404994) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID81404994
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@@H](NC(=O)C1CC=CCC1C(=O)O)c1ccncc1
InChIInChI=1S/C15H18N2O3/c1-10(11-6-8-16-9-7-11)17-14(18)12-4-2-3-5-13(12)15(19)20/h2-3,6-10,12-13H,4-5H2,1H3,(H,17,18)(H,19,20)/t10-,12?,13?/m1/s1
InChIKeySBVZLWVZQJGYSB-QFWMXSHPSA-N
XLogP1.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27475382
6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81351475
cis-(1S,2R)-2-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 114092665
(1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93035492
6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17262888
(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962593
(1S,6R)-6-[1-(3-fluorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103710105
6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331244
(2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27492443
(1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93037484
6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114167863

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 81404994) is 6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is C[C@@H](NC(=O)C1CC=CCC1C(=O)O)c1ccncc1.
What is the InChIKey of 6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SBVZLWVZQJGYSB-QFWMXSHPSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(11-6-8-16-9-7-11)17-14(18)12-4-2-3-5-13(12)15(19)20/h2-3,6-10,12-13H,4-5H2,1H3,(H,17,18)(H,19,20)/t10-,12?,13?/m1/s1.
What are the key properties of 6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 81404994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).