methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate

C12H16FNO3 — CID 113436474

IUPACmethyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNCc1cccc(F)c1
InChIInChI=1S/C12H16FNO3/c1-12(16,11(15)17-2)8-14-7-9-4-3-5-10(13)6-9/h3-6,14,16H,7-8H2,1-2H3
InChIKeyLLFTURMSSAEGCI-UHFFFAOYSA-N
MW241.26 g/mol
LogP0.84
Rot. Bonds5

About methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate

methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate (PubChem CID 113436474) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
PubChem CID113436474
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Namemethyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNCc1cccc(F)c1
InChIInChI=1S/C12H16FNO3/c1-12(16,11(15)17-2)8-14-7-9-4-3-5-10(13)6-9/h3-6,14,16H,7-8H2,1-2H3
InChIKeyLLFTURMSSAEGCI-UHFFFAOYSA-N
XLogP0.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate 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

3-[(3-fluorophenyl)methylamino]-2,2-dimethylpropanamide
CID 115582738
2-ethoxy-N-[(3-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 114940815
methyl 2-hydroxy-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 104643690
2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
CID 122129230
methyl 3-[(3-fluorophenyl)methylamino]propanoate
CID 43088302
2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylamino]propan-2-ol
CID 111334411
methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate
CID 104644435
methyl 3-[(3,5-difluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 86784839
3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 115363424
5-[(3-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897825
methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate
CID 79623867
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
CID 104644127

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate (CID 113436474) is methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNCc1cccc(F)c1.
What is the InChIKey of methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate?
The InChIKey is LLFTURMSSAEGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-12(16,11(15)17-2)8-14-7-9-4-3-5-10(13)6-9/h3-6,14,16H,7-8H2,1-2H3.
What are the key properties of methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate?
methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate has a molecular weight of 241.26 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 113436474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).