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

C19H20ClNO3 — CID 7594546

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
SMILESCCC[C@H](NC(=O)COC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-2-6-17(14-7-4-3-5-8-14)21-18(22)13-24-19(23)15-9-11-16(20)12-10-15/h3-5,7-12,17H,2,6,13H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyHHICJWOXRAWTCL-KRWDZBQOSA-N
MW345.83 g/mol
LogP4.15
Rot. Bonds7

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

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate (PubChem CID 7594546) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
PubChem CID7594546
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
SMILESCCC[C@H](NC(=O)COC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-2-6-17(14-7-4-3-5-8-14)21-18(22)13-24-19(23)15-9-11-16(20)12-10-15/h3-5,7-12,17H,2,6,13H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyHHICJWOXRAWTCL-KRWDZBQOSA-N
XLogP4.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate with MolForge

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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-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
CID 7594617
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate
CID 7594531
[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] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 7521106
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55366060
[2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55995069
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888390
[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] 3,4,5-trichloropyridine-2-carboxylate
CID 7519397

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate (CID 7594546) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate is CCC[C@H](NC(=O)COC(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate?
The InChIKey is HHICJWOXRAWTCL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-2-6-17(14-7-4-3-5-8-14)21-18(22)13-24-19(23)15-9-11-16(20)12-10-15/h3-5,7-12,17H,2,6,13H2,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate has a molecular weight of 345.83 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate is sourced from PubChem (CID 7594546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).