[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate

C13H18FNO2 — CID 139473009

IUPAC[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate
SMILESCc1cc(F)ccc1[C@@H](C)[C@H](C)OC(=O)CN
InChIInChI=1S/C13H18FNO2/c1-8-6-11(14)4-5-12(8)9(2)10(3)17-13(16)7-15/h4-6,9-10H,7,15H2,1-3H3/t9-,10-/m0/s1
InChIKeyOOXSCWRLSIOLFN-UWVGGRQHSA-N
MW239.29 g/mol
LogP2.13
Rot. Bonds4

About [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate

[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate (PubChem CID 139473009) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate
PubChem CID139473009
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate
SMILESCc1cc(F)ccc1[C@@H](C)[C@H](C)OC(=O)CN
InChIInChI=1S/C13H18FNO2/c1-8-6-11(14)4-5-12(8)9(2)10(3)17-13(16)7-15/h4-6,9-10H,7,15H2,1-3H3/t9-,10-/m0/s1
InChIKeyOOXSCWRLSIOLFN-UWVGGRQHSA-N
XLogP2.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate
CID 139472869
[(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate
CID 139473149
[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 139472872
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139472858
methyl (2S)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetate
CID 129367520
[(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate
CID 135195220
(2R)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetic acid
CID 131387020
1-(4-fluoro-2-methylphenyl)ethanamine
CID 62791014
[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate
CID 158905437
2-(4-fluoro-2-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 62136005
methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396569
[(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 135195222

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate?
The IUPAC name of [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate (CID 139473009) is [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate.
What is the SMILES notation for [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate?
The canonical SMILES for [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate is Cc1cc(F)ccc1[C@@H](C)[C@H](C)OC(=O)CN.
What is the InChIKey of [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate?
The InChIKey is OOXSCWRLSIOLFN-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-8-6-11(14)4-5-12(8)9(2)10(3)17-13(16)7-15/h4-6,9-10H,7,15H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate?
[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate has a molecular weight of 239.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate is sourced from PubChem (CID 139473009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).