3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate

C13H19F2NO4 — CID 162598969

IUPAC3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC(F)(F)[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19F2NO4/c1-12(2,3)20-11(18)16-6-8-7(5-13(8,14)15)9(16)10(17)19-4/h7-9H,5-6H2,1-4H3/t7-,8-,9-/m0/s1
InChIKeyTYOBYUJORLGWBQ-CIUDSAMLSA-N
MW291.29 g/mol
LogP2.05
Rot. Bonds1

About 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate

3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate (PubChem CID 162598969) has the molecular formula C13H19F2NO4 and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
PubChem CID162598969
Molecular FormulaC13H19F2NO4
Molecular Weight291.29 g/mol
Exact Mass291.13
IUPAC Name3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC(F)(F)[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19F2NO4/c1-12(2,3)20-11(18)16-6-8-7(5-13(8,14)15)9(16)10(17)19-4/h7-9H,5-6H2,1-4H3/t7-,8-,9-/m0/s1
InChIKeyTYOBYUJORLGWBQ-CIUDSAMLSA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate
CID 167425149
3-O-tert-butyl 2-O-methyl (1R,2S,5S)-spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3-dicarboxylate
CID 168976316
2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 168976164
(3S,3aS,6aR)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 178195345
9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate
CID 174170232
2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 129465524
(1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 100936712
(2S,4R)-4-[(1S)-2,2-difluorocyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86337745
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate
CID 174169327
7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
CID 137487130

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate (CID 162598969) is 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate is COC(=O)[C@@H]1[C@H]2CC(F)(F)[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The InChIKey is TYOBYUJORLGWBQ-CIUDSAMLSA-N. The full InChI is InChI=1S/C13H19F2NO4/c1-12(2,3)20-11(18)16-6-8-7(5-13(8,14)15)9(16)10(17)19-4/h7-9H,5-6H2,1-4H3/t7-,8-,9-/m0/s1.
What are the key properties of 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate has a molecular weight of 291.29 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate is sourced from PubChem (CID 162598969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).