methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate

C14H20FNO2 — CID 43414590

IUPACmethyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)c1ccccc1F)C(C)C
InChIInChI=1S/C14H20FNO2/c1-9(2)13(14(17)18-4)16-10(3)11-7-5-6-8-12(11)15/h5-10,13,16H,1-4H3/t10?,13-/m0/s1
InChIKeyAYWDKBQVLYYZST-HQVZTVAUSA-N
MW253.32 g/mol
LogP2.67
Rot. Bonds5

About methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate

methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate (PubChem CID 43414590) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate
PubChem CID43414590
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Namemethyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)c1ccccc1F)C(C)C
InChIInChI=1S/C14H20FNO2/c1-9(2)13(14(17)18-4)16-10(3)11-7-5-6-8-12(11)15/h5-10,13,16H,1-4H3/t10?,13-/m0/s1
InChIKeyAYWDKBQVLYYZST-HQVZTVAUSA-N
XLogP2.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]propanoate
CID 43225088
methyl 2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]propanoate
CID 81380721
methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate
CID 43452194
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate
CID 43776132
N-[(1R)-1-(2-fluorophenyl)ethyl]-1,1-dimethoxypropan-2-amine
CID 81380728
methyl 2-(2-fluorophenyl)-2-hydroxyacetate
CID 19602988
3-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 79391328
methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate
CID 43452085
methyl 2-[1-(2-methoxyphenyl)ethylamino]-3-methylpentanoate
CID 43732354
methyl 2-(2-fluorophenyl)-3-hydroxypropanoate
CID 117244488
(2R)-2-amino-N-[1-(2-fluorophenyl)ethyl]propanamide
CID 78972216

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate (CID 43414590) is methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(C)c1ccccc1F)C(C)C.
What is the InChIKey of methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate?
The InChIKey is AYWDKBQVLYYZST-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9(2)13(14(17)18-4)16-10(3)11-7-5-6-8-12(11)15/h5-10,13,16H,1-4H3/t10?,13-/m0/s1.
What are the key properties of methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate?
methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate has a molecular weight of 253.32 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate is sourced from PubChem (CID 43414590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).