2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H22FNO2 — CID 59598957

IUPAC2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)C1CC2CCC(C1)N2C(=O)OCCF
InChIInChI=1S/C13H22FNO2/c1-9(2)10-7-11-3-4-12(8-10)15(11)13(16)17-6-5-14/h9-12H,3-8H2,1-2H3
InChIKeySYIMAZWYSVTJHF-UHFFFAOYSA-N
MW243.32 g/mol
LogP2.99
Rot. Bonds3

About 2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59598957) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is 2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID59598957
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Name2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)C1CC2CCC(C1)N2C(=O)OCCF
InChIInChI=1S/C13H22FNO2/c1-9(2)10-7-11-3-4-12(8-10)15(11)13(16)17-6-5-14/h9-12H,3-8H2,1-2H3
InChIKeySYIMAZWYSVTJHF-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 1',1'-difluoro-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
CID 154707770
Trifluoromethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598940
2,2,2-Trifluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598944
2,2-Difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598971
2-Fluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59614164
Trifluoromethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59614191
2,2-Difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59614205
Tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67505881
Trifluoromethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68215861
1,1-Difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70657721
Tert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70815074
2,2,2-Trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 70823739

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59598957) is 2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)C1CC2CCC(C1)N2C(=O)OCCF.
What is the InChIKey of 2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SYIMAZWYSVTJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO2/c1-9(2)10-7-11-3-4-12(8-10)15(11)13(16)17-6-5-14/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 243.32 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59598957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).