methyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate

C15H20FNO4 — CID 96542660

IUPACmethyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@H](C)CC(=O)NC[C@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C15H20FNO4/c1-10(15(19)20-3)8-14(18)17-9-11(2)21-13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyFXCMJLHPEUIGTJ-MNOVXSKESA-N
MW297.33 g/mol
LogP1.91
Rot. Bonds7

About methyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate

methyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate (PubChem CID 96542660) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate
PubChem CID96542660
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Namemethyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@H](C)CC(=O)NC[C@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C15H20FNO4/c1-10(15(19)20-3)8-14(18)17-9-11(2)21-13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyFXCMJLHPEUIGTJ-MNOVXSKESA-N
XLogP1.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-fluorophenoxy)propyl]-2-methoxyacetamide
CID 71994274
N-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(methylamino)propanamide
CID 119804487
1-amino-N-[2-(4-fluorophenoxy)propyl]cyclopentane-1-carboxamide
CID 119335506
3-(2-aminophenyl)-N-[2-(4-fluorophenoxy)propyl]propanamide
CID 120611352
4-amino-N-[2-(3-fluorophenoxy)propyl]-3-methoxybutanamide
CID 120593422
4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid
CID 119186689
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(4-fluorophenoxy)propyl]acetamide;hydrochloride
CID 119804484
N-[2-(4-fluorophenoxy)propyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120636214
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931
N-[2-(4-chlorophenoxy)propyl]-3-hydroxy-4-methylpentanamide
CID 75431267
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
N-ethyl-2-(4-fluorophenoxy)propan-1-amine
CID 62454128

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate?
The IUPAC name of methyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate (CID 96542660) is methyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate?
The canonical SMILES for methyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate is COC(=O)[C@H](C)CC(=O)NC[C@H](C)Oc1ccc(F)cc1.
What is the InChIKey of methyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate?
The InChIKey is FXCMJLHPEUIGTJ-MNOVXSKESA-N. The full InChI is InChI=1S/C15H20FNO4/c1-10(15(19)20-3)8-14(18)17-9-11(2)21-13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)/t10-,11+/m1/s1.
What are the key properties of methyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate?
methyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate has a molecular weight of 297.33 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 96542660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).