[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate

C15H25F3N2O3 — CID 176568505

IUPAC[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
SMILESCC(C)OCC12CCCN1C(COC(=O)N(C)C(F)(F)F)CC2
InChIInChI=1S/C15H25F3N2O3/c1-11(2)23-10-14-6-4-8-20(14)12(5-7-14)9-22-13(21)19(3)15(16,17)18/h11-12H,4-10H2,1-3H3
InChIKeyYGYLUTPZSXVMCK-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.00
Rot. Bonds5

About [8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate

[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate (PubChem CID 176568505) has the molecular formula C15H25F3N2O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is [8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate.

Molecular Properties

Compound Name[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
PubChem CID176568505
Molecular FormulaC15H25F3N2O3
Molecular Weight338.37 g/mol
Exact Mass338.18
IUPAC Name[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
SMILESCC(C)OCC12CCCN1C(COC(=O)N(C)C(F)(F)F)CC2
InChIInChI=1S/C15H25F3N2O3/c1-11(2)23-10-14-6-4-8-20(14)12(5-7-14)9-22-13(21)19(3)15(16,17)18/h11-12H,4-10H2,1-3H3
InChIKeyYGYLUTPZSXVMCK-UHFFFAOYSA-N
XLogP3.00
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
The IUPAC name of [8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate (CID 176568505) is [8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate.
What is the SMILES notation for [8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
The canonical SMILES for [8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate is CC(C)OCC12CCCN1C(COC(=O)N(C)C(F)(F)F)CC2.
What is the InChIKey of [8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
The InChIKey is YGYLUTPZSXVMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2O3/c1-11(2)23-10-14-6-4-8-20(14)12(5-7-14)9-22-13(21)19(3)15(16,17)18/h11-12H,4-10H2,1-3H3.
What are the key properties of [8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate has a molecular weight of 338.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate is sourced from PubChem (CID 176568505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).