4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid

C16H23NO3 — CID 120674293

IUPAC4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESC#CCN(C(=O)C1CCC(C(=O)O)CC1)C1CCCC1
InChIInChI=1S/C16H23NO3/c1-2-11-17(14-5-3-4-6-14)15(18)12-7-9-13(10-8-12)16(19)20/h1,12-14H,3-11H2,(H,19,20)
InChIKeyJMOQLIFXPHEVAP-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.28
Rot. Bonds4

About 4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid

4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120674293) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120674293
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESC#CCN(C(=O)C1CCC(C(=O)O)CC1)C1CCCC1
InChIInChI=1S/C16H23NO3/c1-2-11-17(14-5-3-4-6-14)15(18)12-7-9-13(10-8-12)16(19)20/h1,12-14H,3-11H2,(H,19,20)
InChIKeyJMOQLIFXPHEVAP-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-dicyclopentyl-1-N,4-N-diethylcyclohexane-1,4-dicarboxamide
CID 55587581
4-[cycloheptyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784841
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978465
N-(cyanomethyl)-N-cyclopropylcyclopropanecarboxamide
CID 82125075
N-(2-chloroethyl)-N-cyclopentylcyclohexanecarboxamide
CID 55187406
N-(2-chloroethyl)-N-cyclobutylcyclohexanecarboxamide
CID 102872561
N-cyclopentyl-N-(2-hydroxyethyl)cyclohexanecarboxamide
CID 54994642
N-(2-aminoethyl)-N-cyclopentylcyclohexanecarboxamide
CID 63754803
4-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 78951224
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentylcyclopropanecarboxamide
CID 82103875
cyclopentanecarboxylic acid
CID 18840
N-cyclohexyl-N-ethylcyclobutanecarboxamide
CID 78833458

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120674293) is 4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid is C#CCN(C(=O)C1CCC(C(=O)O)CC1)C1CCCC1.
What is the InChIKey of 4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is JMOQLIFXPHEVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-11-17(14-5-3-4-6-14)15(18)12-7-9-13(10-8-12)16(19)20/h1,12-14H,3-11H2,(H,19,20).
What are the key properties of 4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).