[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate

C20H23NO3 — CID 7594600

IUPAC[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
SMILESCCC[C@@H](NC(=O)COC(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-3-7-18(16-8-5-4-6-9-16)21-19(22)14-24-20(23)17-12-10-15(2)11-13-17/h4-6,8-13,18H,3,7,14H2,1-2H3,(H,21,22)/t18-/m1/s1
InChIKeyQLLJHJFSVJBPRQ-GOSISDBHSA-N
MW325.41 g/mol
LogP3.81
Rot. Bonds7

About [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate (PubChem CID 7594600) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
PubChem CID7594600
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
SMILESCCC[C@@H](NC(=O)COC(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-3-7-18(16-8-5-4-6-9-16)21-19(22)14-24-20(23)17-12-10-15(2)11-13-17/h4-6,8-13,18H,3,7,14H2,1-2H3,(H,21,22)/t18-/m1/s1
InChIKeyQLLJHJFSVJBPRQ-GOSISDBHSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
CID 7594617
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate
CID 7594646
[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
CID 55365140
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-methylfuran-3-carboxylate
CID 7664469
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7781004
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671273
[2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate
CID 55528564
[2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55995069
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 7519067

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate (CID 7594600) is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate is CCC[C@@H](NC(=O)COC(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate?
The InChIKey is QLLJHJFSVJBPRQ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-7-18(16-8-5-4-6-9-16)21-19(22)14-24-20(23)17-12-10-15(2)11-13-17/h4-6,8-13,18H,3,7,14H2,1-2H3,(H,21,22)/t18-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate?
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate has a molecular weight of 325.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate is sourced from PubChem (CID 7594600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).