[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate

C20H21F2NO3 — CID 8533848

IUPAC[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
SMILESCC(C)C[C@@H](NC(=O)COC(=O)c1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C20H21F2NO3/c1-13(2)8-18(14-6-4-3-5-7-14)23-19(24)12-26-20(25)15-9-16(21)11-17(22)10-15/h3-7,9-11,13,18H,8,12H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyMGADSPVRSYRMSU-GOSISDBHSA-N
MW361.39 g/mol
LogP4.03
Rot. Bonds7

About [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate

[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate (PubChem CID 8533848) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
PubChem CID8533848
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
SMILESCC(C)C[C@@H](NC(=O)COC(=O)c1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C20H21F2NO3/c1-13(2)8-18(14-6-4-3-5-7-14)23-19(24)12-26-20(25)15-9-16(21)11-17(22)10-15/h3-7,9-11,13,18H,8,12H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyMGADSPVRSYRMSU-GOSISDBHSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate with MolForge

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Related Compounds

[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8511836
[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 8538167
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 8565935
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8513496
2-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94870263
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8534667
3-fluoro-N-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]benzamide
CID 78802467
2-(4-fluorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 92738396
2-(2-acetyl-4-fluorophenoxy)-N-(3-methyl-1-phenylbutyl)acetamide
CID 112772148
N-(3-methyl-1-phenylbutyl)-2-phenylmethoxyacetamide
CID 55371721
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55503704

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate?
The IUPAC name of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate (CID 8533848) is [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate.
What is the SMILES notation for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate?
The canonical SMILES for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate is CC(C)C[C@@H](NC(=O)COC(=O)c1cc(F)cc(F)c1)c1ccccc1.
What is the InChIKey of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate?
The InChIKey is MGADSPVRSYRMSU-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-13(2)8-18(14-6-4-3-5-7-14)23-19(24)12-26-20(25)15-9-16(21)11-17(22)10-15/h3-7,9-11,13,18H,8,12H2,1-2H3,(H,23,24)/t18-/m1/s1.
What are the key properties of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate?
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate has a molecular weight of 361.39 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate is sourced from PubChem (CID 8533848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).