1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid

C11H12ClNO3 — CID 65071786

IUPAC1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(Cl)ccc2O)C1
InChIInChI=1S/C11H12ClNO3/c12-9-1-2-10(14)7(3-9)4-13-5-8(6-13)11(15)16/h1-3,8,14H,4-6H2,(H,15,16)
InChIKeyUBFIWOCBPCBPEI-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.56
Rot. Bonds3

About 1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid

1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 65071786) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
PubChem CID65071786
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(Cl)ccc2O)C1
InChIInChI=1S/C11H12ClNO3/c12-9-1-2-10(14)7(3-9)4-13-5-8(6-13)11(15)16/h1-3,8,14H,4-6H2,(H,15,16)
InChIKeyUBFIWOCBPCBPEI-UHFFFAOYSA-N
XLogP1.56
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072097
4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol
CID 63862971
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid
CID 46840090
1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65071689
1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid
CID 122046725
4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol
CID 82985685
4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71536047
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol
CID 79879742
(1R,9R)-11-[(5-chloro-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7454125
1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 46872742

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid (CID 65071786) is 1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2cc(Cl)ccc2O)C1.
What is the InChIKey of 1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is UBFIWOCBPCBPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c12-9-1-2-10(14)7(3-9)4-13-5-8(6-13)11(15)16/h1-3,8,14H,4-6H2,(H,15,16).
What are the key properties of 1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid?
1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 241.67 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 65071786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).