1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid

C21H23NO4 — CID 177211093

IUPAC1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(N2CC(C(=O)O)(c3ccccc3C(C)C)C2)cc1
InChIInChI=1S/C21H23NO4/c1-14(2)17-6-4-5-7-18(17)21(20(24)25)12-22(13-21)16-10-8-15(9-11-16)19(23)26-3/h4-11,14H,12-13H2,1-3H3,(H,24,25)
InChIKeyKVDVXVKOSCTCAJ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.44
Rot. Bonds5

About 1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid

1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid (PubChem CID 177211093) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid
PubChem CID177211093
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(N2CC(C(=O)O)(c3ccccc3C(C)C)C2)cc1
InChIInChI=1S/C21H23NO4/c1-14(2)17-6-4-5-7-18(17)21(20(24)25)12-22(13-21)16-10-8-15(9-11-16)19(23)26-3/h4-11,14H,12-13H2,1-3H3,(H,24,25)
InChIKeyKVDVXVKOSCTCAJ-UHFFFAOYSA-N
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)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-(2-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117368448
methyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate
CID 138543041
3-(2-propan-2-ylphenyl)oxetane-3-carboxylic acid
CID 167456442
3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride
CID 146265887
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
methyl 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluorobenzoate
CID 177211105
methyl 4-[cyclopropyl(phenyl)methyl]benzoate
CID 164671070
2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177211388
1-(2-methoxy-3-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117442750
(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
CID 19831324
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid (CID 177211093) is 1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid is COC(=O)c1ccc(N2CC(C(=O)O)(c3ccccc3C(C)C)C2)cc1.
What is the InChIKey of 1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid?
The InChIKey is KVDVXVKOSCTCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(2)17-6-4-5-7-18(17)21(20(24)25)12-22(13-21)16-10-8-15(9-11-16)19(23)26-3/h4-11,14H,12-13H2,1-3H3,(H,24,25).
What are the key properties of 1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid?
1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 177211093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).