methyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate

C13H17ClFNO3 — CID 129433085

IUPACmethyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate
SMILESCOC(=O)[C@@H](O)C(C)(C)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO3/c1-13(2,11(17)12(18)19-3)16-7-8-4-5-9(14)10(15)6-8/h4-6,11,16-17H,7H2,1-3H3/t11-/m1/s1
InChIKeyIJMMTEUQROHKDL-LLVKDONJSA-N
MW289.73 g/mol
LogP1.88
Rot. Bonds5

About methyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate

methyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate (PubChem CID 129433085) has the molecular formula C13H17ClFNO3 and a molecular weight of 289.73 g/mol. Its IUPAC name is methyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate
PubChem CID129433085
Molecular FormulaC13H17ClFNO3
Molecular Weight289.73 g/mol
Exact Mass289.09
IUPAC Namemethyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate
SMILESCOC(=O)[C@@H](O)C(C)(C)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO3/c1-13(2,11(17)12(18)19-3)16-7-8-4-5-9(14)10(15)6-8/h4-6,11,16-17H,7H2,1-3H3/t11-/m1/s1
InChIKeyIJMMTEUQROHKDL-LLVKDONJSA-N
XLogP1.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-Chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 136551010
1-[(4-Chlorophenyl)methylamino]-3-(diethylamino)propan-2-ol;oxalic acid
CID 16232249
ethyl (2R,3S)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate
CID 12174480
ethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate
CID 101428407
methyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate
CID 15487678
2-[(4-Chloro-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol
CID 62517706
1-[(4-Chloro-3-fluorophenyl)methylamino]-3-methoxypropan-2-ol
CID 64286312
2-[(4-Chloro-3-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 64550978
2-[(4-Chloro-3-fluorophenyl)methylamino]-2-methylpentanoic acid
CID 65055883
4-[(4-Chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid
CID 65067464
3-[(4-Chloro-3-fluorophenyl)methylamino]propane-1,2-diol
CID 66178012
1-[1-(4-Chloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol
CID 82994721

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate?
The IUPAC name of methyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate (CID 129433085) is methyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate?
The canonical SMILES for methyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate is COC(=O)[C@@H](O)C(C)(C)NCc1ccc(Cl)c(F)c1.
What is the InChIKey of methyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate?
The InChIKey is IJMMTEUQROHKDL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17ClFNO3/c1-13(2,11(17)12(18)19-3)16-7-8-4-5-9(14)10(15)6-8/h4-6,11,16-17H,7H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate?
methyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate has a molecular weight of 289.73 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 129433085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).