2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid

C11H12N2O4 — CID 82363541

IUPAC2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCNC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O4/c14-11(15)9-5-6-12-10(9)7-1-3-8(4-2-7)13(16)17/h1-4,9-10,12H,5-6H2,(H,14,15)
InChIKeySZZROESMEJOLEA-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.33
Rot. Bonds3

About 2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid

2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 82363541) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
PubChem CID82363541
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCNC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O4/c14-11(15)9-5-6-12-10(9)7-1-3-8(4-2-7)13(16)17/h1-4,9-10,12H,5-6H2,(H,14,15)
InChIKeySZZROESMEJOLEA-UHFFFAOYSA-N
XLogP1.33
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate
CID 11482085
(2S,3S)-2-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 7141550
2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
CID 174707751
(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid
CID 26412216
2-(4-nitrophenyl)cycloheptane-1-carboxylic acid
CID 82246550
(3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline
CID 127045848
(1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 7431201
2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103243126
2-(4-nitrophenyl)piperazine;oxalic acid
CID 66712778
4-methyl-N-(4-nitrophenyl)piperidine-2-carboxamide
CID 114422736
(4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone
CID 12650827
3-methylpiperidine;4-nitrobenzoic acid
CID 153399011

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid (CID 82363541) is 2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCNC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SZZROESMEJOLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c14-11(15)9-5-6-12-10(9)7-1-3-8(4-2-7)13(16)17/h1-4,9-10,12H,5-6H2,(H,14,15).
What are the key properties of 2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid?
2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 236.23 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82363541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).