2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid

C13H21NO4 — CID 62553169

IUPAC2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1CCC(CO)(NC(=O)C2CC2C(=O)O)CC1
InChIInChI=1S/C13H21NO4/c1-8-2-4-13(7-15,5-3-8)14-11(16)9-6-10(9)12(17)18/h8-10,15H,2-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyHOVGHYHZHKNUJC-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.76
Rot. Bonds4

About 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid

2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 62553169) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID62553169
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1CCC(CO)(NC(=O)C2CC2C(=O)O)CC1
InChIInChI=1S/C13H21NO4/c1-8-2-4-13(7-15,5-3-8)14-11(16)9-6-10(9)12(17)18/h8-10,15H,2-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyHOVGHYHZHKNUJC-UHFFFAOYSA-N
XLogP0.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 62553169) is 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid is CC1CCC(CO)(NC(=O)C2CC2C(=O)O)CC1.
What is the InChIKey of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is HOVGHYHZHKNUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8-2-4-13(7-15,5-3-8)14-11(16)9-6-10(9)12(17)18/h8-10,15H,2-7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62553169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).