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

C15H25F3N2O3 — CID 170368827

IUPAC[(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
SMILESCC(C)OC[C@@]12CCCN1[C@H](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/t12-,14-/m0/s1
InChIKeyYGYLUTPZSXVMCK-JSGCOSHPSA-N
MW338.37 g/mol
LogP3.00
Rot. Bonds5

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

[(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate (PubChem CID 170368827) has the molecular formula C15H25F3N2O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate.

Molecular Properties

Compound Name[(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
PubChem CID170368827
Molecular FormulaC15H25F3N2O3
Molecular Weight338.37 g/mol
Exact Mass338.18
IUPAC Name[(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
SMILESCC(C)OC[C@@]12CCCN1[C@H](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/t12-,14-/m0/s1
InChIKeyYGYLUTPZSXVMCK-JSGCOSHPSA-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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Related Compounds

[(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
CID 167196751
(3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 170368875
(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170421744
[(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate
CID 169000360
[(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate
CID 175977717
[(3S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
CID 170374647
[(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate
CID 169181916
[(3R,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate
CID 176748028
(3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170367520
[(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 170367508
[(3R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate
CID 166533142
[(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine
CID 177217439

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
The IUPAC name of [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate (CID 170368827) is [(3S,8S)-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 [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
The canonical SMILES for [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate is CC(C)OC[C@@]12CCCN1[C@H](COC(=O)N(C)C(F)(F)F)CC2.
What is the InChIKey of [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
The InChIKey is YGYLUTPZSXVMCK-JSGCOSHPSA-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/t12-,14-/m0/s1.
What are the key properties of [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
[(3S,8S)-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 [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate is sourced from PubChem (CID 170368827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).