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

C18H18N2O4 — CID 51387259

IUPAC(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4/c21-18(22)17-12-19(10-13-4-2-1-3-5-13)11-16(17)14-6-8-15(9-7-14)20(23)24/h1-9,16-17H,10-12H2,(H,21,22)/t16-,17-/m1/s1
InChIKeyZDZWKJQDJXYMGU-IAGOWNOFSA-N
MW326.35 g/mol
LogP2.89
Rot. Bonds5

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

(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 51387259) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
PubChem CID51387259
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4/c21-18(22)17-12-19(10-13-4-2-1-3-5-13)11-16(17)14-6-8-15(9-7-14)20(23)24/h1-9,16-17H,10-12H2,(H,21,22)/t16-,17-/m1/s1
InChIKeyZDZWKJQDJXYMGU-IAGOWNOFSA-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

1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 75217590
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
1-benzyl-3-phenylpiperidine-4-carboxylic acid
CID 3345807
[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-phenylmethanone
CID 125474288
(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid (CID 51387259) is (3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZDZWKJQDJXYMGU-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-18(22)17-12-19(10-13-4-2-1-3-5-13)11-16(17)14-6-8-15(9-7-14)20(23)24/h1-9,16-17H,10-12H2,(H,21,22)/t16-,17-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-benzyl-4-(4-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 (3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 51387259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).