Tert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

C10H16FNO3 — CID 117688748

IUPACtert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1CO2)F
InChIInChI=1S/C10H16FNO3/c1-10(2,3)15-9(13)12-4-7-8(11)6(12)5-14-7/h6-8H,4-5H2,1-3H3
InChIKeyNSIRFQICNXTSCK-UHFFFAOYSA-N
MW217.24 g/mol
LogP1.10
Rot. Bonds2

About Tert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

Tert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (PubChem CID 117688748) has the molecular formula C10H16FNO3 and a molecular weight of 217.24 g/mol. Its IUPAC name is tert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.

Molecular Properties

Compound NameTert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
PubChem CID117688748
Molecular FormulaC10H16FNO3
Molecular Weight217.24 g/mol
Exact Mass217.11
IUPAC Nametert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1CO2)F
InChIInChI=1S/C10H16FNO3/c1-10(2,3)15-9(13)12-4-7-8(11)6(12)5-14-7/h6-8H,4-5H2,1-3H3
InChIKeyNSIRFQICNXTSCK-UHFFFAOYSA-N
XLogP1.10
TPSA38.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity276

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 117698055
3-Ethyl-8-(tetrahydrofuran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70758915
Tert-butyl 1-(iodomethyl)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 177798658
tert-butyl (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 60024802
tert-butyl N-methyl-N-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]carbamate
CID 75424523
Tert-butyl 3-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001211
Tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
Tert-butyl 3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 54764477
Tert-butyl 6-fluoro-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 57968245
tert-butyl (2S)-2-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 66592318
tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate
CID 70803116
tert-butyl (2R,4S)-4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 70846015

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The IUPAC name of Tert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (CID 117688748) is tert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.
What is the SMILES notation for Tert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The canonical SMILES for Tert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2C(C1CO2)F.
What is the InChIKey of Tert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The InChIKey is NSIRFQICNXTSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO3/c1-10(2,3)15-9(13)12-4-7-8(11)6(12)5-14-7/h6-8H,4-5H2,1-3H3.
What are the key properties of Tert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
Tert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate has a molecular weight of 217.24 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is sourced from PubChem (CID 117688748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).