ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate

C13H14ClFN2O4 — CID 66078232

IUPACethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14ClFN2O4/c1-2-21-13(18)10-4-3-5-16(10)11-7-9(15)8(14)6-12(11)17(19)20/h6-7,10H,2-5H2,1H3
InChIKeyMTJSPHZRHYHWDK-UHFFFAOYSA-N
MW316.72 g/mol
LogP2.92
Rot. Bonds4

About ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate

ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate (PubChem CID 66078232) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate
PubChem CID66078232
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Nameethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14ClFN2O4/c1-2-21-13(18)10-4-3-5-16(10)11-7-9(15)8(14)6-12(11)17(19)20/h6-7,10H,2-5H2,1H3
InChIKeyMTJSPHZRHYHWDK-UHFFFAOYSA-N
XLogP2.92
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 52.92
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 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate
CID 115539392
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
CID 103080502
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
ethyl 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79176555
4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82904902
ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 58324356
ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 79556178
ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate
CID 133275061
ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate
CID 103519790
(3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol
CID 107225312

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate (CID 66078232) is ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate?
The InChIKey is MTJSPHZRHYHWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c1-2-21-13(18)10-4-3-5-16(10)11-7-9(15)8(14)6-12(11)17(19)20/h6-7,10H,2-5H2,1H3.
What are the key properties of ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate?
ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate has a molecular weight of 316.72 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 66078232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).