ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate

C14H15F3N2O4 — CID 2973407

IUPACethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15F3N2O4/c1-2-23-13(20)11-4-3-7-18(11)10-6-5-9(14(15,16)17)8-12(10)19(21)22/h5-6,8,11H,2-4,7H2,1H3
InChIKeyODCUIOFKPNKVME-UHFFFAOYSA-N
MW332.28 g/mol
LogP3.15
Rot. Bonds4

About ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate

ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (PubChem CID 2973407) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
PubChem CID2973407
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Nameethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15F3N2O4/c1-2-23-13(20)11-4-3-7-18(11)10-6-5-9(14(15,16)17)8-12(10)19(21)22/h5-6,8,11H,2-4,7H2,1H3
InChIKeyODCUIOFKPNKVME-UHFFFAOYSA-N
XLogP3.15
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 53.15
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-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 115512088
ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 40649668
(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 7200490
ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 66078232
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58180861
methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 115512080
ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate
CID 133275061
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate
CID 115539392
ethyl 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79176555
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (CID 2973407) is ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is ODCUIOFKPNKVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c1-2-23-13(20)11-4-3-7-18(11)10-6-5-9(14(15,16)17)8-12(10)19(21)22/h5-6,8,11H,2-4,7H2,1H3.
What are the key properties of ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 332.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 2973407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).