[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate

C19H18N2O3 — CID 7716956

IUPAC[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate
SMILESC[C@@H](CNC(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C19H18N2O3/c1-14(16-5-3-2-4-6-16)12-21-18(22)13-24-19(23)17-9-7-15(11-20)8-10-17/h2-10,14H,12-13H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyWICFKVCIHWLOCJ-AWEZNQCLSA-N
MW322.36 g/mol
LogP2.63
Rot. Bonds6

About [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate

[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate (PubChem CID 7716956) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate
PubChem CID7716956
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate
SMILESC[C@@H](CNC(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C19H18N2O3/c1-14(16-5-3-2-4-6-16)12-21-18(22)13-24-19(23)17-9-7-15(11-20)8-10-17/h2-10,14H,12-13H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyWICFKVCIHWLOCJ-AWEZNQCLSA-N
XLogP2.63
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyanophenoxy)-N-(2-phenylpropyl)acetamide
CID 16540648
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-methylbenzoate
CID 7971711
[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2432900
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133512
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,5-dimethylbenzoate
CID 8535856
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8511836
[2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate
CID 18195635
[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592389
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679735
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 6-chloropyridine-3-carboxylate
CID 8017449
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204134
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204133

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate?
The IUPAC name of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate (CID 7716956) is [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate?
The canonical SMILES for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate is C[C@@H](CNC(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate?
The InChIKey is WICFKVCIHWLOCJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-14(16-5-3-2-4-6-16)12-21-18(22)13-24-19(23)17-9-7-15(11-20)8-10-17/h2-10,14H,12-13H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate?
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate has a molecular weight of 322.36 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate is sourced from PubChem (CID 7716956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).