1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid

C18H18N2O4 — CID 75217590

IUPAC1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O4/c21-18(22)17-12-19(10-13-5-2-1-3-6-13)11-16(17)14-7-4-8-15(9-14)20(23)24/h1-9,16-17H,10-12H2,(H,21,22)
InChIKeyVIZOKFSLXHIISI-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.89
Rot. Bonds5

About 1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid

1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 75217590) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
PubChem CID75217590
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O4/c21-18(22)17-12-19(10-13-5-2-1-3-6-13)11-16(17)14-7-4-8-15(9-14)20(23)24/h1-9,16-17H,10-12H2,(H,21,22)
InChIKeyVIZOKFSLXHIISI-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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

(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 51387259
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162557
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid (CID 75217590) is 1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccccc2)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VIZOKFSLXHIISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-18(22)17-12-19(10-13-5-2-1-3-6-13)11-16(17)14-7-4-8-15(9-14)20(23)24/h1-9,16-17H,10-12H2,(H,21,22).
What are the key properties of 1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid?
1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 75217590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).