1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid

C13H14ClNO3 — CID 70559607

IUPAC1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-13(12(17)18)6-7-15(13)11(16)8-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyQHIHVWQRDYPVSM-UHFFFAOYSA-N
MW267.71 g/mol
LogP1.96
Rot. Bonds3

About 1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid

1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid (PubChem CID 70559607) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid
PubChem CID70559607
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-13(12(17)18)6-7-15(13)11(16)8-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyQHIHVWQRDYPVSM-UHFFFAOYSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[4-(3-chlorophenyl)phenyl]acetyl]-2-methylazetidine-2-carboxylic acid
CID 70558650
1-[2-(2-chlorophenyl)acetyl]-2-methylpiperidine-2-carboxylic acid
CID 104595397
2-methyl-1-[2-(2-phenylmethoxyphenyl)acetyl]azetidine-2-carboxylic acid
CID 70557001
N-(2,2-dimethylpropyl)-2-methyl-1-[2-(4-propan-2-ylphenyl)acetyl]azetidine-2-carboxamide
CID 46948481
2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide
CID 160766771
1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide
CID 70558670
2-(4-chlorophenyl)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97408659
1-[2-(3,4-dichlorophenyl)acetyl]-4-methylpiperidine-4-carboxylic acid
CID 63123688
1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79364498
2-(4-chlorophenyl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569296
N-tert-butyl-4-[2-(4-chlorophenyl)acetyl]piperazine-1-carboxamide
CID 110810778
2-(4-chlorophenyl)-1-[7-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97408658

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid (CID 70559607) is 1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid is CC1(C(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid?
The InChIKey is QHIHVWQRDYPVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-13(12(17)18)6-7-15(13)11(16)8-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,17,18).
What are the key properties of 1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid?
1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid has a molecular weight of 267.71 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid is sourced from PubChem (CID 70559607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).