(1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane

C12H22N2O2S — CID 91317373

IUPAC(1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane
SMILESO=S(=O)(CCCN1CCCC1)N1C[C@H]2C[C@H]2C1
InChIInChI=1S/C12H22N2O2S/c15-17(16,14-9-11-8-12(11)10-14)7-3-6-13-4-1-2-5-13/h11-12H,1-10H2/t11-,12+
InChIKeyOYUBDEYFAWEFRT-TXEJJXNPSA-N
MW258.39 g/mol
LogP0.75
Rot. Bonds5

About (1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane

(1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 91317373) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is (1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane
PubChem CID91317373
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name(1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane
SMILESO=S(=O)(CCCN1CCCC1)N1C[C@H]2C[C@H]2C1
InChIInChI=1S/C12H22N2O2S/c15-17(16,14-9-11-8-12(11)10-14)7-3-6-13-4-1-2-5-13/h11-12H,1-10H2/t11-,12+
InChIKeyOYUBDEYFAWEFRT-TXEJJXNPSA-N
XLogP0.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane (CID 91317373) is (1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane is O=S(=O)(CCCN1CCCC1)N1C[C@H]2C[C@H]2C1.
What is the InChIKey of (1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is OYUBDEYFAWEFRT-TXEJJXNPSA-N. The full InChI is InChI=1S/C12H22N2O2S/c15-17(16,14-9-11-8-12(11)10-14)7-3-6-13-4-1-2-5-13/h11-12H,1-10H2/t11-,12+.
What are the key properties of (1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane?
(1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 258.39 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 91317373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).