[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate

C20H22FNO4 — CID 7491086

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate
SMILESCCC[C@H](NC(=O)COC(=O)c1ccc(OC)cc1F)c1ccccc1
InChIInChI=1S/C20H22FNO4/c1-3-7-18(14-8-5-4-6-9-14)22-19(23)13-26-20(24)16-11-10-15(25-2)12-17(16)21/h4-6,8-12,18H,3,7,13H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyWSFIYPOMIPXKPG-SFHVURJKSA-N
MW359.40 g/mol
LogP3.65
Rot. Bonds8

About [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate (PubChem CID 7491086) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate
PubChem CID7491086
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate
SMILESCCC[C@H](NC(=O)COC(=O)c1ccc(OC)cc1F)c1ccccc1
InChIInChI=1S/C20H22FNO4/c1-3-7-18(14-8-5-4-6-9-14)22-19(23)13-26-20(24)16-11-10-15(25-2)12-17(16)21/h4-6,8-12,18H,3,7,13H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyWSFIYPOMIPXKPG-SFHVURJKSA-N
XLogP3.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate
CID 9388113
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate
CID 7887676
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 7519067
[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
CID 55365140
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509415
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8551432
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-methylfuran-3-carboxylate
CID 7664469
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927590
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate
CID 9063293
[2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 55368001

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate (CID 7491086) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate is CCC[C@H](NC(=O)COC(=O)c1ccc(OC)cc1F)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate?
The InChIKey is WSFIYPOMIPXKPG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-3-7-18(14-8-5-4-6-9-14)22-19(23)13-26-20(24)16-11-10-15(25-2)12-17(16)21/h4-6,8-12,18H,3,7,13H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate has a molecular weight of 359.40 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7491086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).