2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid

C14H16ClNO3 — CID 120977329

IUPAC2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(CNC(=O)C2CCC2C(=O)O)ccc1Cl
InChIInChI=1S/C14H16ClNO3/c1-8-6-9(2-5-12(8)15)7-16-13(17)10-3-4-11(10)14(18)19/h2,5-6,10-11H,3-4,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyUJDXQMFHMDWUEO-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.38
Rot. Bonds4

About 2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid

2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120977329) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120977329
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(CNC(=O)C2CCC2C(=O)O)ccc1Cl
InChIInChI=1S/C14H16ClNO3/c1-8-6-9(2-5-12(8)15)7-16-13(17)10-3-4-11(10)14(18)19/h2,5-6,10-11H,3-4,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyUJDXQMFHMDWUEO-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methoxy-4-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975519
2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 62537256
2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 122101524
2-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975161
2-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974686
2-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791872
2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976837
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 42339176
1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 75521780
2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977365

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120977329) is 2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid is Cc1cc(CNC(=O)C2CCC2C(=O)O)ccc1Cl.
What is the InChIKey of 2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is UJDXQMFHMDWUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-8-6-9(2-5-12(8)15)7-16-13(17)10-3-4-11(10)14(18)19/h2,5-6,10-11H,3-4,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120977329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).