[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate

C21H23N3O5 — CID 7602785

IUPAC[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)O[C@H](C(=O)N2CCCC2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O5/c1-22(2)17-11-10-16(14-18(17)24(27)28)21(26)29-19(15-8-4-3-5-9-15)20(25)23-12-6-7-13-23/h3-5,8-11,14,19H,6-7,12-13H2,1-2H3/t19-/m0/s1
InChIKeyRUBPQWJTPUDKHW-IBGZPJMESA-N
MW397.43 g/mol
LogP3.18
Rot. Bonds6

About [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate

[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7602785) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7602785
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)O[C@H](C(=O)N2CCCC2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O5/c1-22(2)17-11-10-16(14-18(17)24(27)28)21(26)29-19(15-8-4-3-5-9-15)20(25)23-12-6-7-13-23/h3-5,8-11,14,19H,6-7,12-13H2,1-2H3/t19-/m0/s1
InChIKeyRUBPQWJTPUDKHW-IBGZPJMESA-N
XLogP3.18
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 7602121
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 4-aminobenzoate
CID 7602095
(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 2-chloro-5-nitrobenzoate
CID 55390874
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 3-fluoro-4-methoxybenzoate
CID 7736918
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate
CID 7696638
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 3-chlorobenzoate
CID 7697298
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-sulfamoylbenzoate
CID 27722541
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257307
[(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 27310592
(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 55390054
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 7602785) is [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate is CN(C)c1ccc(C(=O)O[C@H](C(=O)N2CCCC2)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is RUBPQWJTPUDKHW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O5/c1-22(2)17-11-10-16(14-18(17)24(27)28)21(26)29-19(15-8-4-3-5-9-15)20(25)23-12-6-7-13-23/h3-5,8-11,14,19H,6-7,12-13H2,1-2H3/t19-/m0/s1.
What are the key properties of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate?
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 397.43 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7602785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).