3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

C16H20ClNO4 — CID 178200096

IUPAC3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccccc2Cl)(C(=O)O)C1
InChIInChI=1S/C16H20ClNO4/c1-15(2,3)22-14(21)18-9-16(10-18,13(19)20)8-11-6-4-5-7-12(11)17/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyXACUANOKGVYENQ-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.20
Rot. Bonds3

About 3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 178200096) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
PubChem CID178200096
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccccc2Cl)(C(=O)O)C1
InChIInChI=1S/C16H20ClNO4/c1-15(2,3)22-14(21)18-9-16(10-18,13(19)20)8-11-6-4-5-7-12(11)17/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyXACUANOKGVYENQ-UHFFFAOYSA-N
XLogP3.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(tert-Butoxycarbonyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 2762112
Boc-(S)-3-Amino-4-(2-chlorophenyl)butyric acid
CID 2761563
3-(((Tert-butoxy)carbonyl)amino)-2-(2-chlorophenyl)propanoic acid
CID 137698924
1-[(Tert-butoxy)carbonyl]-3-[(4-chlorophenyl)methyl]azetidine-3-carboxylic acid
CID 178200099
(2S)-3-[tert-butoxycarbonyl(isopropyl)amino]-2-(4-chlorophenyl)propanoic acid
CID 59564929
2-[[Tert-butoxycarbonyl(methyl)amino]methyl]-3-(4-chloro-3-fluoro-phenyl)propanoic acid
CID 118142876
2-[(2-Chloro-6-fluorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 177910726
Ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177910939
(2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 70677401
4-[(2-Chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 113358119
3-[(2-Chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 113358120
4-[(4-Chloro-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 113642326

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 178200096) is 3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(Cc2ccccc2Cl)(C(=O)O)C1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The InChIKey is XACUANOKGVYENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-15(2,3)22-14(21)18-9-16(10-18,13(19)20)8-11-6-4-5-7-12(11)17/h4-7H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid has a molecular weight of 325.79 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 178200096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).