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

C12H12N2O5 — CID 11579813

IUPAC(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c15-11-6-5-10(12(16)17)13(11)7-8-3-1-2-4-9(8)14(18)19/h1-4,10H,5-7H2,(H,16,17)/t10-/m0/s1
InChIKeyYKKUNWUPVOOENT-JTQLQIEISA-N
MW264.24 g/mol
LogP1.17
Rot. Bonds4

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

(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 11579813) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is (2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID11579813
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c15-11-6-5-10(12(16)17)13(11)7-8-3-1-2-4-9(8)14(18)19/h1-4,10H,5-7H2,(H,16,17)/t10-/m0/s1
InChIKeyYKKUNWUPVOOENT-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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Related Compounds

methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10850187
(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 22875200
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid
CID 91812158
(2R)-5-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 66645103
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
1-[(3-cyano-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 107118635
4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5057635
2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63905463
6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one
CID 67229702

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 11579813) is (2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCC(=O)N1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is YKKUNWUPVOOENT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N2O5/c15-11-6-5-10(12(16)17)13(11)7-8-3-1-2-4-9(8)14(18)19/h1-4,10H,5-7H2,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[(2-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-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11579813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).