(2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide

C22H20N4O4 — CID 9113288

IUPAC(2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20N4O4/c23-21(27)19-6-3-11-25(19)18-10-8-16(13-20(18)26(29)30)22(28)24-17-9-7-14-4-1-2-5-15(14)12-17/h1-2,4-5,7-10,12-13,19H,3,6,11H2,(H2,23,27)(H,24,28)/t19-/m0/s1
InChIKeyIHEWUZKHNJWNSQ-IBGZPJMESA-N
MW404.43 g/mol
LogP3.45
Rot. Bonds5

About (2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide

(2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide (PubChem CID 9113288) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is (2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide
PubChem CID9113288
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name(2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20N4O4/c23-21(27)19-6-3-11-25(19)18-10-8-16(13-20(18)26(29)30)22(28)24-17-9-7-14-4-1-2-5-15(14)12-17/h1-2,4-5,7-10,12-13,19H,3,6,11H2,(H2,23,27)(H,24,28)/t19-/m0/s1
InChIKeyIHEWUZKHNJWNSQ-IBGZPJMESA-N
XLogP3.45
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
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'}

Analyze (2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide 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

N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 22780082
1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 43083187
methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate
CID 121388355
(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 120965117
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide
CID 9187125
3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide
CID 2963844
4-(ethylamino)-N-naphthalen-2-yl-3-nitrobenzamide
CID 26087424
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide (CID 9113288) is (2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide?
The InChIKey is IHEWUZKHNJWNSQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N4O4/c23-21(27)19-6-3-11-25(19)18-10-8-16(13-20(18)26(29)30)22(28)24-17-9-7-14-4-1-2-5-15(14)12-17/h1-2,4-5,7-10,12-13,19H,3,6,11H2,(H2,23,27)(H,24,28)/t19-/m0/s1.
What are the key properties of (2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 9113288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).