[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate

C22H23ClN2O4 — CID 9305093

IUPAC[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c(N2CCCC2=O)c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H23ClN2O4/c1-15(21(27)24-12-11-16-6-3-2-4-7-16)29-22(28)17-9-10-18(23)19(14-17)25-13-5-8-20(25)26/h2-4,6-7,9-10,14-15H,5,8,11-13H2,1H3,(H,24,27)/t15-/m1/s1
InChIKeyNXVVSTPILUCCAL-OAHLLOKOSA-N
MW414.89 g/mol
LogP3.37
Rot. Bonds7

About [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate

[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 9305093) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID9305093
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c(N2CCCC2=O)c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H23ClN2O4/c1-15(21(27)24-12-11-16-6-3-2-4-7-16)29-22(28)17-9-10-18(23)19(14-17)25-13-5-8-20(25)26/h2-4,6-7,9-10,14-15H,5,8,11-13H2,1H3,(H,24,27)/t15-/m1/s1
InChIKeyNXVVSTPILUCCAL-OAHLLOKOSA-N
XLogP3.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
CID 9305090
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
CID 9305131
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55422772
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952821
4-chloro-3-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide
CID 9032786
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
CID 9380048
N-benzhydryl-4-chloro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9046061
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 55319814
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 55424613
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133350
4-chloro-N-[3-(N-methylanilino)-3-oxopropyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 154773860
methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 24516853

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate (CID 9305093) is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate is C[C@@H](OC(=O)c1ccc(Cl)c(N2CCCC2=O)c1)C(=O)NCCc1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is NXVVSTPILUCCAL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-15(21(27)24-12-11-16-6-3-2-4-7-16)29-22(28)17-9-10-18(23)19(14-17)25-13-5-8-20(25)26/h2-4,6-7,9-10,14-15H,5,8,11-13H2,1H3,(H,24,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate?
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 414.89 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 9305093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).