methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate

C13H18FNO3 — CID 115123397

IUPACmethyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CN(C)Cc1cccc(F)c1
InChIInChI=1S/C13H18FNO3/c1-15(9-12(16)7-13(17)18-2)8-10-4-3-5-11(14)6-10/h3-6,12,16H,7-9H2,1-2H3
InChIKeyKOTMVWDFXRVTJU-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.18
Rot. Bonds6

About methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate

methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate (PubChem CID 115123397) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate
PubChem CID115123397
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Namemethyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CN(C)Cc1cccc(F)c1
InChIInChI=1S/C13H18FNO3/c1-15(9-12(16)7-13(17)18-2)8-10-4-3-5-11(14)6-10/h3-6,12,16H,7-9H2,1-2H3
InChIKeyKOTMVWDFXRVTJU-UHFFFAOYSA-N
XLogP1.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(3-fluorophenyl)ethyl-methylamino]-3-hydroxybutanoate
CID 115123467
ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate
CID 82768923
4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol
CID 117039251
N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 60636361
4-[(3-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82776807
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
1-cyclopropyl-2-[(3-fluorophenyl)methyl-methylamino]ethanol
CID 111858608
3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189481
3-amino-N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylpropanamide
CID 106111202
methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184479
(2S)-1-[(2-chlorophenyl)methoxy]-3-[(3-fluorophenyl)methyl-methylamino]propan-2-ol
CID 2532709
methyl 2-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanylpropanoate
CID 78842851

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate?
The IUPAC name of methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate (CID 115123397) is methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate.
What is the SMILES notation for methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate?
The canonical SMILES for methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate is COC(=O)CC(O)CN(C)Cc1cccc(F)c1.
What is the InChIKey of methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate?
The InChIKey is KOTMVWDFXRVTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-15(9-12(16)7-13(17)18-2)8-10-4-3-5-11(14)6-10/h3-6,12,16H,7-9H2,1-2H3.
What are the key properties of methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate?
methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate has a molecular weight of 255.29 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 115123397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).