(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C12H12N2O5 — CID 22875200

IUPAC(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5/c15-11-6-5-10(12(16)17)13(11)7-8-1-3-9(4-2-8)14(18)19/h1-4,10H,5-7H2,(H,16,17)/t10-/m0/s1
InChIKeyRWTOWLIEINDCGF-JTQLQIEISA-N
MW264.24 g/mol
LogP1.17
Rot. Bonds4

About (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 22875200) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID22875200
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5/c15-11-6-5-10(12(16)17)13(11)7-8-1-3-9(4-2-8)14(18)19/h1-4,10H,5-7H2,(H,16,17)/t10-/m0/s1
InChIKeyRWTOWLIEINDCGF-JTQLQIEISA-N
XLogP1.17
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.17
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 22875200) is (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCC(=O)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is RWTOWLIEINDCGF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N2O5/c15-11-6-5-10(12(16)17)13(11)7-8-1-3-9(4-2-8)14(18)19/h1-4,10H,5-7H2,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22875200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).