(5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene

C12H21N — CID 89244519

IUPAC(5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene
SMILESCC(C)[C@H]1C2C=CN(C2)[C@H]1C(C)C
InChIInChI=1S/C12H21N/c1-8(2)11-10-5-6-13(7-10)12(11)9(3)4/h5-6,8-12H,7H2,1-4H3/t10?,11-,12-/m0/s1
InChIKeySMCSBROJTMWSRY-RAMGSTBQSA-N
MW179.31 g/mol
LogP2.74
Rot. Bonds2

About (5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene

(5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene (PubChem CID 89244519) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene
PubChem CID89244519
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene
SMILESCC(C)[C@H]1C2C=CN(C2)[C@H]1C(C)C
InChIInChI=1S/C12H21N/c1-8(2)11-10-5-6-13(7-10)12(11)9(3)4/h5-6,8-12H,7H2,1-4H3/t10?,11-,12-/m0/s1
InChIKeySMCSBROJTMWSRY-RAMGSTBQSA-N
XLogP2.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene (CID 89244519) is (5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene is CC(C)[C@H]1C2C=CN(C2)[C@H]1C(C)C.
What is the InChIKey of (5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene?
The InChIKey is SMCSBROJTMWSRY-RAMGSTBQSA-N. The full InChI is InChI=1S/C12H21N/c1-8(2)11-10-5-6-13(7-10)12(11)9(3)4/h5-6,8-12H,7H2,1-4H3/t10?,11-,12-/m0/s1.
What are the key properties of (5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene?
(5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene has a molecular weight of 179.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5,6-di(propan-2-yl)-1-azabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 89244519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).