methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate

C13H17FO2 — CID 23234245

IUPACmethyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)[C@H](F)c1ccccc1
InChIInChI=1S/C13H17FO2/c1-9(2)11(13(15)16-3)12(14)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3/t11-,12-/m1/s1
InChIKeyRDBXOCAWIHFCHU-VXGBXAGGSA-N
MW224.28 g/mol
LogP3.14
Rot. Bonds4

About methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate

methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate (PubChem CID 23234245) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate
PubChem CID23234245
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Namemethyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)[C@H](F)c1ccccc1
InChIInChI=1S/C13H17FO2/c1-9(2)11(13(15)16-3)12(14)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3/t11-,12-/m1/s1
InChIKeyRDBXOCAWIHFCHU-VXGBXAGGSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S,3R)-3-fluoro-2-methyl-3-phenylpropanoate
CID 12617133
methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate
CID 23234221
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
methyl (2R,3S)-3-fluoro-2,3-diphenylpropanoate
CID 72723306
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
CID 102070939
methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate
CID 116946100
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
(2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid
CID 102133379
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate
CID 102251917

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate (CID 23234245) is methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)[C@H](F)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate?
The InChIKey is RDBXOCAWIHFCHU-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H17FO2/c1-9(2)11(13(15)16-3)12(14)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3/t11-,12-/m1/s1.
What are the key properties of methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate?
methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate has a molecular weight of 224.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 23234245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).