ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate

C14H15FN2O5 — CID 126624209

IUPACethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H15FN2O5/c1-2-22-14(19)11-7-4-8-16(11)13(18)9-5-3-6-10(12(9)15)17(20)21/h3,5-6,11H,2,4,7-8H2,1H3
InChIKeyTYYIDBJMSUFZCW-UHFFFAOYSA-N
MW310.28 g/mol
LogP1.90
Rot. Bonds4

About ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate

ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 126624209) has the molecular formula C14H15FN2O5 and a molecular weight of 310.28 g/mol. Its IUPAC name is ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate
PubChem CID126624209
Molecular FormulaC14H15FN2O5
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Nameethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H15FN2O5/c1-2-22-14(19)11-7-4-8-16(11)13(18)9-5-3-6-10(12(9)15)17(20)21/h3,5-6,11H,2,4,7-8H2,1H3
InChIKeyTYYIDBJMSUFZCW-UHFFFAOYSA-N
XLogP1.90
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 51.90
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'}

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Related Compounds

ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 102353546
ethyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80997011
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 103913410
butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91736136
methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 43409915
propyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711961
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
ethyl 1-(2-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 21255125
ethyl 1-(1,5-dimethylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 55006109
ethyl 1-(4-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 75925808
ethyl (2S)-1-(5-fluoro-2-hydroxybenzoyl)piperidine-2-carboxylate
CID 124574664

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate (CID 126624209) is ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)c1cccc([N+](=O)[O-])c1F.
What is the InChIKey of ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is TYYIDBJMSUFZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O5/c1-2-22-14(19)11-7-4-8-16(11)13(18)9-5-3-6-10(12(9)15)17(20)21/h3,5-6,11H,2,4,7-8H2,1H3.
What are the key properties of ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate?
ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 310.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 126624209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).