tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate

C12H19F2NO2 — CID 98115602

IUPACtert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]2[C@@H]1C2(F)F
InChIInChI=1S/C12H19F2NO2/c1-11(2,3)17-10(16)15-7-5-4-6-8-9(15)12(8,13)14/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyLQWORBKDDPYQJD-RKDXNWHRSA-N
MW247.28 g/mol
LogP3.04
Rot. Bonds

About tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate

tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate (PubChem CID 98115602) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate
PubChem CID98115602
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Nametert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]2[C@@H]1C2(F)F
InChIInChI=1S/C12H19F2NO2/c1-11(2,3)17-10(16)15-7-5-4-6-8-9(15)12(8,13)14/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyLQWORBKDDPYQJD-RKDXNWHRSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10704682
tert-butyl 2-hydroxypiperidine-1-carboxylate
CID 10655694
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl (2R)-2-trimethylsilylpiperidine-1-carboxylate
CID 11594083
tert-butyl 2-(1-aminocyclopropyl)azepane-1-carboxylate
CID 84708288
3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid
CID 155894489
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
tert-butyl (2S)-2-pyrrolidin-1-ylpyrrolidine-1-carboxylate
CID 142630870
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl 2-methoxypiperidine-1-carboxylate
CID 11424460
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 102537943

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate?
The IUPAC name of tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate (CID 98115602) is tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]2[C@@H]1C2(F)F.
What is the InChIKey of tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate?
The InChIKey is LQWORBKDDPYQJD-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-11(2,3)17-10(16)15-7-5-4-6-8-9(15)12(8,13)14/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate?
tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate has a molecular weight of 247.28 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate is sourced from PubChem (CID 98115602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).