4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid

C12H21NO3 — CID 60809347

IUPAC4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H21NO3/c1-12(2,3)11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyWJUJJESNLJSMRL-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.79
Rot. Bonds2

About 4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid

4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid (PubChem CID 60809347) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid
PubChem CID60809347
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H21NO3/c1-12(2,3)11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyWJUJJESNLJSMRL-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid (CID 60809347) is 4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid is CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is WJUJJESNLJSMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid?
4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60809347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).