2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C16H27NO4 — CID 65116832

IUPAC2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(O)(CNC(=O)C2CCCCC2C(=O)O)CC1
InChIInChI=1S/C16H27NO4/c1-11-6-8-16(21,9-7-11)10-17-14(18)12-4-2-3-5-13(12)15(19)20/h11-13,21H,2-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyATLRZSBKXWSKII-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.93
Rot. Bonds4

About 2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 65116832) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID65116832
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(O)(CNC(=O)C2CCCCC2C(=O)O)CC1
InChIInChI=1S/C16H27NO4/c1-11-6-8-16(21,9-7-11)10-17-14(18)12-4-2-3-5-13(12)15(19)20/h11-13,21H,2-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyATLRZSBKXWSKII-UHFFFAOYSA-N
XLogP1.93
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-hydroxy-4-methylcyclohexyl)methyl]cyclopropanecarboxamide
CID 65119591
2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 115454200
(1-hydroxy-4-methylcyclohexyl)methylurea
CID 65121718
N-[(1-hydroxycyclopentyl)methyl]-4-methylcyclohexane-1-carboxamide
CID 79005811
2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114114619
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 65120164
2-cyclobutyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]acetamide
CID 103164693
cis-(1R,2S)-2-(cyclohexylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 40637638
cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 93317766
2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61403958
1-[[[2-(aminomethyl)cyclopentanecarbonyl]amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442593
2-(2-methylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 3133162

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 65116832) is 2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is CC1CCC(O)(CNC(=O)C2CCCCC2C(=O)O)CC1.
What is the InChIKey of 2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ATLRZSBKXWSKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-11-6-8-16(21,9-7-11)10-17-14(18)12-4-2-3-5-13(12)15(19)20/h11-13,21H,2-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65116832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).