ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate

C14H15F3N2O4 — CID 15468539

IUPACethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]([N+](=O)[O-])[C@H](c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C14H15F3N2O4/c1-2-23-13(20)10-7-11(19(21)22)12(18-10)8-3-5-9(6-4-8)14(15,16)17/h3-6,10-12,18H,2,7H2,1H3/t10-,11-,12-/m0/s1
InChIKeyGJXOXLCLFNOAGW-SRVKXCTJSA-N
MW332.28 g/mol
LogP2.32
Rot. Bonds4

About ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate

ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (PubChem CID 15468539) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
PubChem CID15468539
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Nameethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]([N+](=O)[O-])[C@H](c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C14H15F3N2O4/c1-2-23-13(20)10-7-11(19(21)22)12(18-10)8-3-5-9(6-4-8)14(15,16)17/h3-6,10-12,18H,2,7H2,1H3/t10-,11-,12-/m0/s1
InChIKeyGJXOXLCLFNOAGW-SRVKXCTJSA-N
XLogP2.32
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
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

5-nitro-6-[4-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde
CID 174309485
2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate
CID 102082922
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 102495843
ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 102082926
ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
CID 162539406
ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate
CID 54076639
ethyl (2R,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000704
trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate
CID 10663053
ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
CID 23239561
ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 168719729
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 171338374

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (CID 15468539) is ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@H]([N+](=O)[O-])[C@H](c2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is GJXOXLCLFNOAGW-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c1-2-23-13(20)10-7-11(19(21)22)12(18-10)8-3-5-9(6-4-8)14(15,16)17/h3-6,10-12,18H,2,7H2,1H3/t10-,11-,12-/m0/s1.
What are the key properties of ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 332.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15468539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).