(3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid

C18H18N2O4 — CID 125491766

IUPAC(3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@]1(c2ccccc2[N+](=O)[O-])CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H18N2O4/c21-17(22)18(15-8-4-5-9-16(15)20(23)24)10-11-19(13-18)12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,22)/t18-/m1/s1
InChIKeyIUZBIOIOEZUQAS-GOSISDBHSA-N
MW326.35 g/mol
LogP2.82
Rot. Bonds5

About (3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid

(3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 125491766) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid
PubChem CID125491766
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@]1(c2ccccc2[N+](=O)[O-])CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H18N2O4/c21-17(22)18(15-8-4-5-9-16(15)20(23)24)10-11-19(13-18)12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,22)/t18-/m1/s1
InChIKeyIUZBIOIOEZUQAS-GOSISDBHSA-N
XLogP2.82
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
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

2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid
CID 69082275
ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 170774124
1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid
CID 146265884
(3S)-1,3-dibenzylpyrrolidine-3-carboxylic acid
CID 34180361
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
CID 19691457
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol
CID 133497056
1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046250
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107350125
2-(1-benzyl-3-hydroxypyrrolidin-3-yl)propanoic acid
CID 55071707
1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one
CID 101498457

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid (CID 125491766) is (3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@]1(c2ccccc2[N+](=O)[O-])CCN(Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IUZBIOIOEZUQAS-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-17(22)18(15-8-4-5-9-16(15)20(23)24)10-11-19(13-18)12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,22)/t18-/m1/s1.
What are the key properties of (3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid?
(3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125491766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).