methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate

C12H15F2NO3 — CID 115123344

IUPACmethyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CNCc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO3/c1-18-12(17)5-9(16)7-15-6-8-2-3-10(13)11(14)4-8/h2-4,9,15-16H,5-7H2,1H3
InChIKeyHTZLRWJEPMSBGC-UHFFFAOYSA-N
MW259.25 g/mol
LogP0.98
Rot. Bonds6

About methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate

methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate (PubChem CID 115123344) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate
PubChem CID115123344
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Namemethyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CNCc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO3/c1-18-12(17)5-9(16)7-15-6-8-2-3-10(13)11(14)4-8/h2-4,9,15-16H,5-7H2,1H3
InChIKeyHTZLRWJEPMSBGC-UHFFFAOYSA-N
XLogP0.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate 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

methyl 3-[(3,4-difluorophenyl)methylamino]propanoate
CID 43088323
1-[(3,4-difluorophenyl)methylamino]-3-ethoxypropan-2-ol
CID 63933180
methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate
CID 106700114
methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate
CID 82351619
methyl (3R)-3-(3,4-difluorophenyl)-3-hydroxypropanoate
CID 138605518
methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate
CID 115123341
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate
CID 103239917
methyl 3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]butanoate
CID 115123423
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate
CID 115123322
methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate
CID 82351608

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate?
The IUPAC name of methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate (CID 115123344) is methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate.
What is the SMILES notation for methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate?
The canonical SMILES for methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate is COC(=O)CC(O)CNCc1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate?
The InChIKey is HTZLRWJEPMSBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-18-12(17)5-9(16)7-15-6-8-2-3-10(13)11(14)4-8/h2-4,9,15-16H,5-7H2,1H3.
What are the key properties of methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate?
methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate has a molecular weight of 259.25 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 115123344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).