3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid

C12H21NO4 — CID 63784368

IUPAC3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(O)CN(C)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-8(14)7-13(2)11(15)9-4-3-5-10(6-9)12(16)17/h8-10,14H,3-7H2,1-2H3,(H,16,17)
InChIKeyGBNHITMGSQVXQK-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.72
Rot. Bonds4

About 3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid

3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 63784368) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID63784368
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(O)CN(C)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-8(14)7-13(2)11(15)9-4-3-5-10(6-9)12(16)17/h8-10,14H,3-7H2,1-2H3,(H,16,17)
InChIKeyGBNHITMGSQVXQK-UHFFFAOYSA-N
XLogP0.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl(2-methylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63789915
N-(2-hydroxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 79543923
3-amino-N-(2-hydroxypropyl)-N-methylcyclopentane-1-carboxamide
CID 66007556
3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55234824
3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 81061705
3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid
CID 122126147
4-hydroxy-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide
CID 136582161
3-[cyclopropylmethyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784008
3-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55236563
3-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550402
3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 154832958
3-[ethyl(2-ethylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784340

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 63784368) is 3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid is CC(O)CN(C)C(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is GBNHITMGSQVXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(14)7-13(2)11(15)9-4-3-5-10(6-9)12(16)17/h8-10,14H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63784368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).