tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane

C19H32F3N3O3 — CID 170977473

IUPACtert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCCC1COc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C15H20F3N3O3.2C2H6/c1-14(2,3)24-13(22)21-6-4-5-10(21)9-23-12-8-19-11(7-20-12)15(16,17)18;2*1-2/h7-8,10H,4-6,9H2,1-3H3;2*1-2H3
InChIKeyYAOWGZNZKYSKEM-UHFFFAOYSA-N
MW407.48 g/mol
LogP5.33
Rot. Bonds3

About tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane

tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane (PubChem CID 170977473) has the molecular formula C19H32F3N3O3 and a molecular weight of 407.48 g/mol. Its IUPAC name is tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane
PubChem CID170977473
Molecular FormulaC19H32F3N3O3
Molecular Weight407.48 g/mol
Exact Mass407.24
IUPAC Nametert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCCC1COc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C15H20F3N3O3.2C2H6/c1-14(2,3)24-13(22)21-6-4-5-10(21)9-23-12-8-19-11(7-20-12)15(16,17)18;2*1-2/h7-8,10H,4-6,9H2,1-3H3;2*1-2H3
InChIKeyYAOWGZNZKYSKEM-UHFFFAOYSA-N
XLogP5.33
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[(5-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172833
tert-butyl 2-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631412
tert-butyl 2-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 71631757
tert-butyl (2S)-2-(pyrazin-2-yloxymethyl)azetidine-1-carboxylate
CID 18391695
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
tert-butyl (2R)-2-[(6-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 86329405
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl (2R)-2-[[5-[hydroxy(phenyl)methyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 68998657
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane (CID 170977473) is tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane is CC.CC.CC(C)(C)OC(=O)N1CCCC1COc1cnc(C(F)(F)F)cn1.
What is the InChIKey of tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane?
The InChIKey is YAOWGZNZKYSKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3.2C2H6/c1-14(2,3)24-13(22)21-6-4-5-10(21)9-23-12-8-19-11(7-20-12)15(16,17)18;2*1-2/h7-8,10H,4-6,9H2,1-3H3;2*1-2H3.
What are the key properties of tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane?
tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane has a molecular weight of 407.48 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 170977473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).