3-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

C16H20ClNO4 — CID 178200099

IUPAC3-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccc(Cl)cc2)(C(=O)O)C1
InChIInChI=1S/C16H20ClNO4/c1-15(2,3)22-14(21)18-9-16(10-18,13(19)20)8-11-4-6-12(17)7-5-11/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyNYJNBAKJVJMMJT-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.20
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

3-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 178200099) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
PubChem CID178200099
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name3-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccc(Cl)cc2)(C(=O)O)C1
InChIInChI=1S/C16H20ClNO4/c1-15(2,3)22-14(21)18-9-16(10-18,13(19)20)8-11-4-6-12(17)7-5-11/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyNYJNBAKJVJMMJT-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

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Related Compounds

Boc-(S)-3-Amino-4-(4-chloro-phenyl)-butyric acid
CID 2761571
1-(tert-Butoxycarbonyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 2762112
Ethyl N-Boc-4-(4-chlorobenzyl)piperidine-4-carboxylate
CID 16218274
1-((Tert-butoxy)carbonyl)-3-(4-chlorophenyl)piperidine-4-carboxylic acid
CID 22228422
3-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)propanoic acid
CID 44607837
Methyl 4-chloro-alpha-((((1,1-dimethylethoxy)carbonyl)amino)methyl)benzenepropanoate
CID 44890986
1-[(Tert-butoxy)carbonyl]-3-[(2-chlorophenyl)methyl]azetidine-3-carboxylic acid
CID 178200096
(2S)-3-[tert-butoxycarbonyl(isopropyl)amino]-2-(4-chlorophenyl)propanoic acid
CID 59564929
sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 118077932
4-(4-Chlorophenyl)-1-(4-hydroxy-4-propylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 126808724
3-(4-Chlorophenyl)-3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 17979210
1-(Tert-butoxycarbonyl)-4-(4-chloro-3-fluorophenyl)piperidine-4-carboxylic acid
CID 66618044

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 178200099) is 3-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(Cc2ccc(Cl)cc2)(C(=O)O)C1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The InChIKey is NYJNBAKJVJMMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-15(2,3)22-14(21)18-9-16(10-18,13(19)20)8-11-4-6-12(17)7-5-11/h4-7H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
3-[(4-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-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 178200099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).