1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid

C11H11Cl2NO2 — CID 65071689

IUPAC1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C11H11Cl2NO2/c12-9-1-7(2-10(13)3-9)4-14-5-8(6-14)11(15)16/h1-3,8H,4-6H2,(H,15,16)
InChIKeyJLOFEDPKYVRCKB-UHFFFAOYSA-N
MW260.12 g/mol
LogP2.51
Rot. Bonds3

About 1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid

1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 65071689) has the molecular formula C11H11Cl2NO2 and a molecular weight of 260.12 g/mol. Its IUPAC name is 1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
PubChem CID65071689
Molecular FormulaC11H11Cl2NO2
Molecular Weight260.12 g/mol
Exact Mass259.02
IUPAC Name1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C11H11Cl2NO2/c12-9-1-7(2-10(13)3-9)4-14-5-8(6-14)11(15)16/h1-3,8H,4-6H2,(H,15,16)
InChIKeyJLOFEDPKYVRCKB-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid
CID 122046736
1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid
CID 122046748
1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072097
1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 46872742
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930198
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071786

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid (CID 65071689) is 1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is JLOFEDPKYVRCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2/c12-9-1-7(2-10(13)3-9)4-14-5-8(6-14)11(15)16/h1-3,8H,4-6H2,(H,15,16).
What are the key properties of 1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid?
1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 260.12 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 65071689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).