methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C13H14N2O5 — CID 10850187

IUPACmethyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-20-13(17)11-6-7-12(16)14(11)8-9-4-2-3-5-10(9)15(18)19/h2-5,11H,6-8H2,1H3
InChIKeyCPYNUYGEJAKLGZ-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.26
Rot. Bonds4

About methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 10850187) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID10850187
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Namemethyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-20-13(17)11-6-7-12(16)14(11)8-9-4-2-3-5-10(9)15(18)19/h2-5,11H,6-8H2,1H3
InChIKeyCPYNUYGEJAKLGZ-UHFFFAOYSA-N
XLogP1.26
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11579813
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 102351523
methyl 1-(hydroxymethyl)-5-oxopyrrolidine-2-carboxylate
CID 13458635
methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate
CID 10583885
(2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 10823634
6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one
CID 67229702
methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate
CID 91400636
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl (2S)-5-oxo-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 56950772
ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 66644833

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 10850187) is methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)C1CCC(=O)N1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is CPYNUYGEJAKLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-20-13(17)11-6-7-12(16)14(11)8-9-4-2-3-5-10(9)15(18)19/h2-5,11H,6-8H2,1H3.
What are the key properties of methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 278.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10850187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).