1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid

C14H23NO3 — CID 64742178

IUPAC1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCC1CCC(NC(=O)C2(C(=O)O)CCC2)CC1C
InChIInChI=1S/C14H23NO3/c1-9-4-5-11(8-10(9)2)15-12(16)14(13(17)18)6-3-7-14/h9-11H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIBINXQVOZDBWOJ-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.18
Rot. Bonds3

About 1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid

1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 64742178) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID64742178
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCC1CCC(NC(=O)C2(C(=O)O)CCC2)CC1C
InChIInChI=1S/C14H23NO3/c1-9-4-5-11(8-10(9)2)15-12(16)14(13(17)18)6-3-7-14/h9-11H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIBINXQVOZDBWOJ-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.18
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-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 64742178) is 1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid is CC1CCC(NC(=O)C2(C(=O)O)CCC2)CC1C.
What is the InChIKey of 1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is IBINXQVOZDBWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9-4-5-11(8-10(9)2)15-12(16)14(13(17)18)6-3-7-14/h9-11H,3-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid?
1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 64742178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).