4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid

C19H18N2O6 — CID 141318995

IUPAC4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(OC1CC(C(=O)O)N(Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1
InChIInChI=1S/C19H18N2O6/c22-18(23)17-10-16(27-19(24)14-4-2-1-3-5-14)12-20(17)11-13-6-8-15(9-7-13)21(25)26/h1-9,16-17H,10-12H2,(H,22,23)
InChIKeyXLGNGGUQAHYMLB-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.48
Rot. Bonds6

About 4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid

4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 141318995) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID141318995
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(OC1CC(C(=O)O)N(Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1
InChIInChI=1S/C19H18N2O6/c22-18(23)17-10-16(27-19(24)14-4-2-1-3-5-14)12-20(17)11-13-6-8-15(9-7-13)21(25)26/h1-9,16-17H,10-12H2,(H,22,23)
InChIKeyXLGNGGUQAHYMLB-UHFFFAOYSA-N
XLogP2.48
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 141318995) is 4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(OC1CC(C(=O)O)N(Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1.
What is the InChIKey of 4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XLGNGGUQAHYMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c22-18(23)17-10-16(27-19(24)14-4-2-1-3-5-14)12-20(17)11-13-6-8-15(9-7-13)21(25)26/h1-9,16-17H,10-12H2,(H,22,23).
What are the key properties of 4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 370.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141318995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).