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

C14H23F3N2O3 — CID 170368582

IUPAC[(3S,8S)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
SMILESCCOC[C@@]12CCCN1[C@H](COC(=O)N(C)C(F)(F)F)CC2
InChIInChI=1S/C14H23F3N2O3/c1-3-21-10-13-6-4-8-19(13)11(5-7-13)9-22-12(20)18(2)14(15,16)17/h11H,3-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyRTODRBUIXNDVMU-AAEUAGOBSA-N
MW324.34 g/mol
LogP2.61
Rot. Bonds5

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

[(3S,8S)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate (PubChem CID 170368582) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is [(3S,8S)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate.

Molecular Properties

Compound Name[(3S,8S)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
PubChem CID170368582
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Name[(3S,8S)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
SMILESCCOC[C@@]12CCCN1[C@H](COC(=O)N(C)C(F)(F)F)CC2
InChIInChI=1S/C14H23F3N2O3/c1-3-21-10-13-6-4-8-19(13)11(5-7-13)9-22-12(20)18(2)14(15,16)17/h11H,3-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyRTODRBUIXNDVMU-AAEUAGOBSA-N
XLogP2.61
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
The IUPAC name of [(3S,8S)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate (CID 170368582) is [(3S,8S)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate.
What is the SMILES notation for [(3S,8S)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
The canonical SMILES for [(3S,8S)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate is CCOC[C@@]12CCCN1[C@H](COC(=O)N(C)C(F)(F)F)CC2.
What is the InChIKey of [(3S,8S)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
The InChIKey is RTODRBUIXNDVMU-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-3-21-10-13-6-4-8-19(13)11(5-7-13)9-22-12(20)18(2)14(15,16)17/h11H,3-10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of [(3S,8S)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
[(3S,8S)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate has a molecular weight of 324.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate is sourced from PubChem (CID 170368582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).