Arbaclofen

C10H12ClNO2 — CID 44602

IUPAC(3R)-4-amino-3-(4-chlorophenyl)butanoic acid
SMILESC1=CC(=CC=C1[C@@H](CC(=O)O)CN)Cl
InChIInChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
InChIKeyKPYSYYIEGFHWSV-QMMMGPOBSA-N
MW213.66 g/mol
LogP-1.00
Rot. Bonds4

About Arbaclofen

Arbaclofen (PubChem CID 44602) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is (3R)-4-amino-3-(4-chlorophenyl)butanoic acid.

Molecular Properties

Compound NameArbaclofen
PubChem CID44602
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name(3R)-4-amino-3-(4-chlorophenyl)butanoic acid
SMILESC1=CC(=CC=C1[C@@H](CC(=O)O)CN)Cl
InChIInChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
InChIKeyKPYSYYIEGFHWSV-QMMMGPOBSA-N
XLogP-1.00
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity191

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Baclofen
CID 2284
Fenclonine
CID 4652
Phenibut
CID 14113
3-Amino-3-(4-chlorophenyl)propanoic acid
CID 344176
(S)-Baclofen
CID 44600
(2R)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 667429
4-Chloro-L-phenylalanine
CID 736190
Benzeneacetic acid, alpha-amino-4-chloro-
CID 587821
Phenylalanine, 4-chloro-, methyl ester
CID 26532
3-chloro-L-phenylalanine
CID 2761492
2-Chloro-L-phenylalanine
CID 2761491
4-Amino-3-(2-chloro-phenyl)-butyric acid
CID 21950279

Frequently Asked Questions

What is the IUPAC name of Arbaclofen?
The IUPAC name of Arbaclofen (CID 44602) is (3R)-4-amino-3-(4-chlorophenyl)butanoic acid.
What is the SMILES notation for Arbaclofen?
The canonical SMILES for Arbaclofen is C1=CC(=CC=C1[C@@H](CC(=O)O)CN)Cl.
What is the InChIKey of Arbaclofen?
The InChIKey is KPYSYYIEGFHWSV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1.
What are the key properties of Arbaclofen?
Arbaclofen has a molecular weight of 213.66 g/mol, XLogP of -1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Arbaclofen is sourced from PubChem (CID 44602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).