methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate

C13H13FN2O5 — CID 61060212

IUPACmethyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H13FN2O5/c1-21-13(18)11-3-2-6-15(11)12(17)9-5-4-8(16(19)20)7-10(9)14/h4-5,7,11H,2-3,6H2,1H3
InChIKeyDWTBYGIGXZGTNT-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.51
Rot. Bonds3

About methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate

methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 61060212) has the molecular formula C13H13FN2O5 and a molecular weight of 296.25 g/mol. Its IUPAC name is methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
PubChem CID61060212
Molecular FormulaC13H13FN2O5
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Namemethyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H13FN2O5/c1-21-13(18)11-3-2-6-15(11)12(17)9-5-4-8(16(19)20)7-10(9)14/h4-5,7,11H,2-3,6H2,1H3
InChIKeyDWTBYGIGXZGTNT-UHFFFAOYSA-N
XLogP1.51
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.51
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-fluoro-4-nitrobenzoyl)pyrrolidine-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

(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 78922399
(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81483960
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
methyl 1-(2,5-difluorobenzoyl)pyrrolidine-2-carboxylate
CID 43410121
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-fluoro-4-nitrophenyl)methanone
CID 102679493
(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 43409915
[2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 116639333
methyl 1-(5-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 51076036
1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119356874
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate (CID 61060212) is methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is DWTBYGIGXZGTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5/c1-21-13(18)11-3-2-6-15(11)12(17)9-5-4-8(16(19)20)7-10(9)14/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate?
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 296.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 61060212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).