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

C13H21F3N2O3 — CID 169255589

IUPAC[(3S,8S)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
SMILESCOC[C@@]12CCCN1[C@H](COC(=O)N(C)C(F)(F)F)CC2
InChIInChI=1S/C13H21F3N2O3/c1-17(13(14,15)16)11(19)21-8-10-4-6-12(9-20-2)5-3-7-18(10)12/h10H,3-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyIUHREZUPVWTCOS-JQWIXIFHSA-N
MW310.32 g/mol
LogP2.22
Rot. Bonds4

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

[(3S,8S)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate (PubChem CID 169255589) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is [(3S,8S)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate.

Molecular Properties

Compound Name[(3S,8S)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
PubChem CID169255589
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name[(3S,8S)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
SMILESCOC[C@@]12CCCN1[C@H](COC(=O)N(C)C(F)(F)F)CC2
InChIInChI=1S/C13H21F3N2O3/c1-17(13(14,15)16)11(19)21-8-10-4-6-12(9-20-2)5-3-7-18(10)12/h10H,3-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyIUHREZUPVWTCOS-JQWIXIFHSA-N
XLogP2.22
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.22
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 [(3S,8S)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
The IUPAC name of [(3S,8S)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate (CID 169255589) is [(3S,8S)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate.
What is the SMILES notation for [(3S,8S)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
The canonical SMILES for [(3S,8S)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate is COC[C@@]12CCCN1[C@H](COC(=O)N(C)C(F)(F)F)CC2.
What is the InChIKey of [(3S,8S)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
The InChIKey is IUHREZUPVWTCOS-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-17(13(14,15)16)11(19)21-8-10-4-6-12(9-20-2)5-3-7-18(10)12/h10H,3-9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of [(3S,8S)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
[(3S,8S)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate has a molecular weight of 310.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate is sourced from PubChem (CID 169255589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).