(1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene

C13H21NO2S — CID 58414536

IUPAC(1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene
SMILESCC(C)C1C[C@@H]2C=C[C@@H](C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C13H21NO2S/c1-9(2)10-7-11-3-4-12(8-10)14(11)17(15,16)13-5-6-13/h3-4,9-13H,5-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyASJFMMQQKLSJLG-RYUDHWBXSA-N
MW255.38 g/mol
LogP2.15
Rot. Bonds3

About (1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene

(1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene (PubChem CID 58414536) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is (1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name(1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene
PubChem CID58414536
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name(1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene
SMILESCC(C)C1C[C@@H]2C=C[C@@H](C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C13H21NO2S/c1-9(2)10-7-11-3-4-12(8-10)14(11)17(15,16)13-5-6-13/h3-4,9-13H,5-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyASJFMMQQKLSJLG-RYUDHWBXSA-N
XLogP2.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.15
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 (1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene?
The IUPAC name of (1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene (CID 58414536) is (1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for (1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for (1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene is CC(C)C1C[C@@H]2C=C[C@@H](C1)N2S(=O)(=O)C1CC1.
What is the InChIKey of (1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene?
The InChIKey is ASJFMMQQKLSJLG-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-9(2)10-7-11-3-4-12(8-10)14(11)17(15,16)13-5-6-13/h3-4,9-13H,5-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene?
(1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene has a molecular weight of 255.38 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 58414536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).