2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid

C12H13Cl2NO3 — CID 65069785

IUPAC2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2cc(Cl)cc(Cl)c2O)C1
InChIInChI=1S/C12H13Cl2NO3/c13-9-2-8(12(18)10(14)3-9)6-15-4-7(5-15)1-11(16)17/h2-3,7,18H,1,4-6H2,(H,16,17)
InChIKeyLRKWQBDQJBEFEW-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.61
Rot. Bonds4

About 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid

2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid (PubChem CID 65069785) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid
PubChem CID65069785
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2cc(Cl)cc(Cl)c2O)C1
InChIInChI=1S/C12H13Cl2NO3/c13-9-2-8(12(18)10(14)3-9)6-15-4-7(5-15)1-11(16)17/h2-3,7,18H,1,4-6H2,(H,16,17)
InChIKeyLRKWQBDQJBEFEW-UHFFFAOYSA-N
XLogP2.61
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic 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-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072097
2-(3,5-dichloro-2-hydroxyphenyl)acetic acid
CID 70463293
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065574
2-[(4-aminopiperidin-1-yl)methyl]-4,6-dichlorophenol
CID 29009288
2-[1-[(3,4-dichlorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64617121
2-(azocan-1-ylmethyl)-4,6-dichlorophenol
CID 82977984
2,4-dichloro-6-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 63263503
2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82977282
2,4-dichloro-6-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenol
CID 80551519
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid
CID 167819970
2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid
CID 64616505
2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol
CID 103887070

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid (CID 65069785) is 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(Cc2cc(Cl)cc(Cl)c2O)C1.
What is the InChIKey of 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid?
The InChIKey is LRKWQBDQJBEFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c13-9-2-8(12(18)10(14)3-9)6-15-4-7(5-15)1-11(16)17/h2-3,7,18H,1,4-6H2,(H,16,17).
What are the key properties of 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid?
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid has a molecular weight of 290.15 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 65069785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).