tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate

C16H21F3N2O2 — CID 106638370

IUPACtert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H21F3N2O2/c1-16(2,3)23-15(22)21-6-4-5-11(21)9-20-10-7-12(17)14(19)13(18)8-10/h7-8,11,20H,4-6,9H2,1-3H3
InChIKeyVFKZDFZHYMSOTA-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106638370) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
PubChem CID106638370
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Nametert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H21F3N2O2/c1-16(2,3)23-15(22)21-6-4-5-11(21)9-20-10-7-12(17)14(19)13(18)8-10/h7-8,11,20H,4-6,9H2,1-3H3
InChIKeyVFKZDFZHYMSOTA-UHFFFAOYSA-N
XLogP3.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[(2,4,6-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638684
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate
CID 106636223
tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 67091046
tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate
CID 107700259
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate
CID 106637002
tert-butyl 2-[(3-chloro-4-hydroxyanilino)methyl]pyrrolidine-1-carboxylate
CID 107678338
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate (CID 106638370) is tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNc1cc(F)c(F)c(F)c1.
What is the InChIKey of tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is VFKZDFZHYMSOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-16(2,3)23-15(22)21-6-4-5-11(21)9-20-10-7-12(17)14(19)13(18)8-10/h7-8,11,20H,4-6,9H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 330.35 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106638370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).