tert-butyl (1S,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C15H25NO2 — CID 134853666

IUPACtert-butyl (1S,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC/C=C/[C@]12C[C@H]1C[C@H](CC)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO2/c1-6-8-15-10-11(15)9-12(7-2)16(15)13(17)18-14(3,4)5/h6,8,11-12H,7,9-10H2,1-5H3/b8-6+/t11-,12+,15+/m1/s1
InChIKeySPCQDHFRTOLWNH-DZZBCSMTSA-N
MW251.37 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl (1S,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1S,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 134853666) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is tert-butyl (1S,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID134853666
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nametert-butyl (1S,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC/C=C/[C@]12C[C@H]1C[C@H](CC)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO2/c1-6-8-15-10-11(15)9-12(7-2)16(15)13(17)18-14(3,4)5/h6,8,11-12H,7,9-10H2,1-5H3/b8-6+/t11-,12+,15+/m1/s1
InChIKeySPCQDHFRTOLWNH-DZZBCSMTSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 134853666) is tert-butyl (1S,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is C/C=C/[C@]12C[C@H]1C[C@H](CC)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is SPCQDHFRTOLWNH-DZZBCSMTSA-N. The full InChI is InChI=1S/C15H25NO2/c1-6-8-15-10-11(15)9-12(7-2)16(15)13(17)18-14(3,4)5/h6,8,11-12H,7,9-10H2,1-5H3/b8-6+/t11-,12+,15+/m1/s1.
What are the key properties of tert-butyl (1S,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1S,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 251.37 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,5R)-3-ethyl-1-[(E)-prop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 134853666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).