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

C14H24N2O2 — CID 169314984

IUPACtert-butyl (1S,2S,5R)-2-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CC[C@@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O2/c1-5-6-11-12-8-7-10(9-15-11)16(12)13(17)18-14(2,3)4/h5,10-12,15H,1,6-9H2,2-4H3/t10-,11+,12+/m1/s1
InChIKeyXSARICOOLGRAHD-WOPDTQHZSA-N
MW252.36 g/mol
LogP2.30
Rot. Bonds2

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

tert-butyl (1S,2S,5R)-2-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169314984) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-2-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID169314984
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl (1S,2S,5R)-2-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CC[C@@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O2/c1-5-6-11-12-8-7-10(9-15-11)16(12)13(17)18-14(2,3)4/h5,10-12,15H,1,6-9H2,2-4H3/t10-,11+,12+/m1/s1
InChIKeyXSARICOOLGRAHD-WOPDTQHZSA-N
XLogP2.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-2-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-2-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169314984) is tert-butyl (1S,2S,5R)-2-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-2-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-2-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C=CC[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-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XSARICOOLGRAHD-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-5-6-11-12-8-7-10(9-15-11)16(12)13(17)18-14(2,3)4/h5,10-12,15H,1,6-9H2,2-4H3/t10-,11+,12+/m1/s1.
What are the key properties of tert-butyl (1S,2S,5R)-2-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2S,5R)-2-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 2.30, 2 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-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169314984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).