(2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide

C25H23N3O4 — CID 11091271

IUPAC(2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide
SMILESO=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C25H23N3O4/c29-24(19-10-5-2-6-11-19)21-16-20(28(31)32)13-14-22(21)26-25(30)23-12-7-15-27(23)17-18-8-3-1-4-9-18/h1-6,8-11,13-14,16,23H,7,12,15,17H2,(H,26,30)/t23-/m0/s1
InChIKeyQCDBQDPRKRQNHX-QHCPKHFHSA-N
MW429.48 g/mol
LogP4.43
Rot. Bonds7

About (2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide

(2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide (PubChem CID 11091271) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide
PubChem CID11091271
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name(2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide
SMILESO=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C25H23N3O4/c29-24(19-10-5-2-6-11-19)21-16-20(28(31)32)13-14-22(21)26-25(30)23-12-7-15-27(23)17-18-8-3-1-4-9-18/h1-6,8-11,13-14,16,23H,7,12,15,17H2,(H,26,30)/t23-/m0/s1
InChIKeyQCDBQDPRKRQNHX-QHCPKHFHSA-N
XLogP4.43
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide (CID 11091271) is (2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide is O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of (2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide?
The InChIKey is QCDBQDPRKRQNHX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23N3O4/c29-24(19-10-5-2-6-11-19)21-16-20(28(31)32)13-14-22(21)26-25(30)23-12-7-15-27(23)17-18-8-3-1-4-9-18/h1-6,8-11,13-14,16,23H,7,12,15,17H2,(H,26,30)/t23-/m0/s1.
What are the key properties of (2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide?
(2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11091271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).