tert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate

C12H20FNO3 — CID 155894123

IUPACtert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCOC12CN(C(=O)OC(C)(C)C)CC(F)(C1)C2
InChIInChI=1S/C12H20FNO3/c1-10(2,3)17-9(15)14-7-11(13)5-12(6-11,8-14)16-4/h5-8H2,1-4H3
InChIKeyAAAGLYPCRRVNBM-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.12
Rot. Bonds1

About tert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 155894123) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is tert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID155894123
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCOC12CN(C(=O)OC(C)(C)C)CC(F)(C1)C2
InChIInChI=1S/C12H20FNO3/c1-10(2,3)17-9(15)14-7-11(13)5-12(6-11,8-14)16-4/h5-8H2,1-4H3
InChIKeyAAAGLYPCRRVNBM-UHFFFAOYSA-N
XLogP2.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437
CID 176582761
CID 176582761
tert-butyl 2-methoxy-8-azadispiro[3.1.36.14]decane-8-carboxylate
CID 167742184
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate
CID 162723963
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
(3R)-3,5,5-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 124556147
tert-butyl 3-fluoro-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 118798667
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of tert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate (CID 155894123) is tert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate is COC12CN(C(=O)OC(C)(C)C)CC(F)(C1)C2.
What is the InChIKey of tert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is AAAGLYPCRRVNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-10(2,3)17-9(15)14-7-11(13)5-12(6-11,8-14)16-4/h5-8H2,1-4H3.
What are the key properties of tert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate?
tert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 245.29 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 155894123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).