1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid

C16H20ClNO3 — CID 120530949

IUPAC1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid
SMILESCC(CC(=O)NC1(C(=O)O)CCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c1-11(9-12-3-5-13(17)6-4-12)10-14(19)18-16(15(20)21)7-2-8-16/h3-6,11H,2,7-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyLUMQDRZWYSFHLM-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.03
Rot. Bonds6

About 1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid

1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 120530949) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid
PubChem CID120530949
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid
SMILESCC(CC(=O)NC1(C(=O)O)CCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c1-11(9-12-3-5-13(17)6-4-12)10-14(19)18-16(15(20)21)7-2-8-16/h3-6,11H,2,7-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyLUMQDRZWYSFHLM-UHFFFAOYSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 119350665
1-[(4-chlorophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81168085
1-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 166235429
1-[3-(ethylamino)butanoylamino]cyclobutane-1-carboxylic acid
CID 81161523
1-[[2-(4-ethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 119176767
1-[(4-chloro-2-methoxybenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158312
1-[[2-(4-methylphenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 43341572
methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate
CID 170197388
1-(3,4-dimethylpentanoylamino)cyclopropane-1-carboxylic acid
CID 115910126
4-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 2857117
1-[(3-ethyl-4-methylpentanoyl)amino]cyclopentane-1-carboxylic acid
CID 119176447
1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid
CID 65452594

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid (CID 120530949) is 1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid is CC(CC(=O)NC1(C(=O)O)CCC1)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is LUMQDRZWYSFHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-11(9-12-3-5-13(17)6-4-12)10-14(19)18-16(15(20)21)7-2-8-16/h3-6,11H,2,7-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid?
1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 309.79 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120530949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).