tert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C13H22N2O2 — CID 169315445

IUPACtert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C[C@@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-5-10-11-7-6-9(8-14-10)15(11)12(16)17-13(2,3)4/h5,9-11,14H,1,6-8H2,2-4H3/t9-,10+,11+/m1/s1
InChIKeySJMMEKZHFRLMTC-VWYCJHECSA-N
MW238.33 g/mol
LogP1.91
Rot. Bonds1

About tert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169315445) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID169315445
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C[C@@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-5-10-11-7-6-9(8-14-10)15(11)12(16)17-13(2,3)4/h5,9-11,14H,1,6-8H2,2-4H3/t9-,10+,11+/m1/s1
InChIKeySJMMEKZHFRLMTC-VWYCJHECSA-N
XLogP1.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 1-(2,2-difluorovinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169862730
Tert-butyl 1-(2-fluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172210778
tert-butyl (1R,2R,5S)-2-ethenyl-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176161556
tert-butyl (1R,2R,5S)-1,5-difluoro-2,3-bis(prop-2-enyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176161561
tert-butyl (1S,4R,5S)-1-fluoro-3,4-bis(prop-2-enyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176161562
tert-butyl (1S,4S,5S)-1-fluoro-4-prop-1-en-2-yl-3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176161563
tert-butyl (1S,4S,5S)-4-[(2S)-but-3-en-2-yl]-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176161564
tert-butyl (1R,2R,5S)-1,5-difluoro-2-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176161565
tert-butyl (1R,2S,5S)-1,5-difluoro-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176161570
tert-butyl (1S,4R,5S)-1-fluoro-4-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176161589
tert-butyl (1S,4R,5S)-4-ethenyl-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176161606
tert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177213148

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169315445) is tert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C=C[C@@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SJMMEKZHFRLMTC-VWYCJHECSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-10-11-7-6-9(8-14-10)15(11)12(16)17-13(2,3)4/h5,9-11,14H,1,6-8H2,2-4H3/t9-,10+,11+/m1/s1.
What are the key properties of tert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169315445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).