1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid

C17H16ClNO2 — CID 46872742

IUPAC1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cccc(Cl)c3)cc2)C1
InChIInChI=1S/C17H16ClNO2/c18-16-3-1-2-14(8-16)13-6-4-12(5-7-13)9-19-10-15(11-19)17(20)21/h1-8,15H,9-11H2,(H,20,21)
InChIKeyQQTJPWLLDPJLDG-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.52
Rot. Bonds4

About 1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 46872742) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID46872742
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cccc(Cl)c3)cc2)C1
InChIInChI=1S/C17H16ClNO2/c18-16-3-1-2-14(8-16)13-6-4-12(5-7-13)9-19-10-15(11-19)17(20)21/h1-8,15H,9-11H2,(H,20,21)
InChIKeyQQTJPWLLDPJLDG-UHFFFAOYSA-N
XLogP3.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65071689
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 166534851
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 59451829
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071786
1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid
CID 122046736
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336
1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451795

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid (CID 46872742) is 1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cccc(Cl)c3)cc2)C1.
What is the InChIKey of 1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is QQTJPWLLDPJLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-16-3-1-2-14(8-16)13-6-4-12(5-7-13)9-19-10-15(11-19)17(20)21/h1-8,15H,9-11H2,(H,20,21).
What are the key properties of 1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 301.77 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46872742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).