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

C12H19NO3 — CID 23112463

IUPAC1-[(2-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1CCCCC1NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-8-4-2-3-5-9(8)13-10(14)12(6-7-12)11(15)16/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyYHFIZRUDMDCXSD-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.55
Rot. Bonds3

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

1-[(2-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 23112463) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-[(2-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID23112463
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-[(2-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1CCCCC1NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-8-4-2-3-5-9(8)13-10(14)12(6-7-12)11(15)16/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyYHFIZRUDMDCXSD-UHFFFAOYSA-N
XLogP1.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 23112463) is 1-[(2-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid is CC1CCCCC1NC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(2-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is YHFIZRUDMDCXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8-4-2-3-5-9(8)13-10(14)12(6-7-12)11(15)16/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 1-[(2-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(2-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 23112463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).