[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate

C21H22N2O3 — CID 8511836

IUPAC[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate
SMILESCC(C)C[C@@H](NC(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-15(2)12-19(17-6-4-3-5-7-17)23-20(24)14-26-21(25)18-10-8-16(13-22)9-11-18/h3-11,15,19H,12,14H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyGJQXVLFZZABKNE-LJQANCHMSA-N
MW350.42 g/mol
LogP3.62
Rot. Bonds7

About [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate

[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 8511836) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID8511836
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate
SMILESCC(C)C[C@@H](NC(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-15(2)12-19(17-6-4-3-5-7-17)23-20(24)14-26-21(25)18-10-8-16(13-22)9-11-18/h3-11,15,19H,12,14H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyGJQXVLFZZABKNE-LJQANCHMSA-N
XLogP3.62
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate with MolForge

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Related Compounds

[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate
CID 7716956
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8533848
[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 8538167
[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2432900
2-(4-cyano-2-methoxyphenoxy)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43028682
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8513496
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018188
2-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94870263
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55503704
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201966
[2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate
CID 18075660
[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201983

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate (CID 8511836) is [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate is CC(C)C[C@@H](NC(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is GJQXVLFZZABKNE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15(2)12-19(17-6-4-3-5-7-17)23-20(24)14-26-21(25)18-10-8-16(13-22)9-11-18/h3-11,15,19H,12,14H2,1-2H3,(H,23,24)/t19-/m1/s1.
What are the key properties of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate?
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 350.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 8511836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).