5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid

C24H39ClN2O3 — CID 140689777

IUPAC5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(N2CCC(C3CCCCC3)C2)C(C(=O)O)C1)C1CCCC(Cl)C1
InChIInChI=1S/C24H39ClN2O3/c25-19-8-4-7-17(13-19)23(28)26-20-9-10-22(21(14-20)24(29)30)27-12-11-18(15-27)16-5-2-1-3-6-16/h16-22H,1-15H2,(H,26,28)(H,29,30)
InChIKeyXAQRFIATAPPTOB-UHFFFAOYSA-N
MW439.04 g/mol
LogP4.42
Rot. Bonds5

About 5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid

5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 140689777) has the molecular formula C24H39ClN2O3 and a molecular weight of 439.04 g/mol. Its IUPAC name is 5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid
PubChem CID140689777
Molecular FormulaC24H39ClN2O3
Molecular Weight439.04 g/mol
Exact Mass438.26
IUPAC Name5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(N2CCC(C3CCCCC3)C2)C(C(=O)O)C1)C1CCCC(Cl)C1
InChIInChI=1S/C24H39ClN2O3/c25-19-8-4-7-17(13-19)23(28)26-20-9-10-22(21(14-20)24(29)30)27-12-11-18(15-27)16-5-2-1-3-6-16/h16-22H,1-15H2,(H,26,28)(H,29,30)
InChIKeyXAQRFIATAPPTOB-UHFFFAOYSA-N
XLogP4.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.04
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid
CID 63066915
5-(propanoylamino)-2-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
CID 140689868
cis-(1R,3S)-3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120679065
N-(5-cycloheptylcyclooctyl)cycloheptanecarboxamide
CID 166761294
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 63067084
3-[(1-acetylpiperidine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63044371
1-azabicyclo[4.2.0]octane-7-carboxylic acid
CID 82651829
3-(cyclooctylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103549818
2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)cyclobutane-1-carboxylic acid
CID 80997151
3-[(1-methylpiperidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783132
N-(3-methyl-4-piperazin-1-ylcyclohexyl)cyclopentanecarboxamide
CID 58477550
N-cyclopropylcycloheptanecarboxamide
CID 62778853

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid (CID 140689777) is 5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid is O=C(NC1CCC(N2CCC(C3CCCCC3)C2)C(C(=O)O)C1)C1CCCC(Cl)C1.
What is the InChIKey of 5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is XAQRFIATAPPTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClN2O3/c25-19-8-4-7-17(13-19)23(28)26-20-9-10-22(21(14-20)24(29)30)27-12-11-18(15-27)16-5-2-1-3-6-16/h16-22H,1-15H2,(H,26,28)(H,29,30).
What are the key properties of 5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid?
5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 439.04 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 140689777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).