butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C13H21F3N2O2 — CID 175970553

IUPACbutyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCOC(=O)N1C2CCC1CN(CC(F)(F)F)C2
InChIInChI=1S/C13H21F3N2O2/c1-2-3-6-20-12(19)18-10-4-5-11(18)8-17(7-10)9-13(14,15)16/h10-11H,2-9H2,1H3
InChIKeyIXFWPAJJCSZSNC-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.63
Rot. Bonds4

About butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175970553) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebutyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175970553
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Namebutyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCOC(=O)N1C2CCC1CN(CC(F)(F)F)C2
InChIInChI=1S/C13H21F3N2O2/c1-2-3-6-20-12(19)18-10-4-5-11(18)8-17(7-10)9-13(14,15)16/h10-11H,2-9H2,1H3
InChIKeyIXFWPAJJCSZSNC-UHFFFAOYSA-N
XLogP2.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175819768
butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
CID 175936320
butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166549793
butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 155046958
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175737016
ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 155750957
butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170321779
butyl 3-ethynylazetidine-1-carboxylate
CID 155738095
butyl aziridine-1-carboxylate
CID 12641
butyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)acetate
CID 55159559
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175970553) is butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCCCOC(=O)N1C2CCC1CN(CC(F)(F)F)C2.
What is the InChIKey of butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is IXFWPAJJCSZSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c1-2-3-6-20-12(19)18-10-4-5-11(18)8-17(7-10)9-13(14,15)16/h10-11H,2-9H2,1H3.
What are the key properties of butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 294.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175970553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).