2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid

C13H21NO4 — CID 115454200

IUPAC2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)NCC1(CO)CC1
InChIInChI=1S/C13H21NO4/c15-8-13(5-6-13)7-14-11(16)9-3-1-2-4-10(9)12(17)18/h9-10,15H,1-8H2,(H,14,16)(H,17,18)
InChIKeyDQWXBEVCFAFFSY-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.77
Rot. Bonds5

About 2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid

2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 115454200) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID115454200
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)NCC1(CO)CC1
InChIInChI=1S/C13H21NO4/c15-8-13(5-6-13)7-14-11(16)9-3-1-2-4-10(9)12(17)18/h9-10,15H,1-8H2,(H,14,16)(H,17,18)
InChIKeyDQWXBEVCFAFFSY-UHFFFAOYSA-N
XLogP0.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(hydroxymethyl)cyclopropyl]methyl]cyclooctanecarboxamide
CID 80717782
2-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide
CID 115360185
2-[(1-hydroxy-4-methylcyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 65116832
2-(aminomethyl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]cyclopentane-1-carboxamide
CID 112702843
2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114114619
2-[(1-benzylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977496
2-[[1-(2-ethoxyethyl)cyclopentyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977017
2-[(1-benzylcyclobutyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977084
(2R,5S)-5-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945543
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylcyclopentane-1-carboxamide
CID 107184243
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 80710988
2-(2,2,2-trifluoroethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 43396587

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 115454200) is 2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)NCC1(CO)CC1.
What is the InChIKey of 2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is DQWXBEVCFAFFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c15-8-13(5-6-13)7-14-11(16)9-3-1-2-4-10(9)12(17)18/h9-10,15H,1-8H2,(H,14,16)(H,17,18).
What are the key properties of 2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115454200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).