(5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane

C13H23NO4S — CID 164636694

IUPAC(5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane
SMILESCS(=O)(=O)CC1(CN2CCOC[C@@]23CCOC3)CC1
InChIInChI=1S/C13H23NO4S/c1-19(15,16)11-12(2-3-12)8-14-5-7-18-10-13(14)4-6-17-9-13/h2-11H2,1H3/t13-/m0/s1
InChIKeyOPKZTKCZUJQMAA-ZDUSSCGKSA-N
MW289.40 g/mol
LogP0.30
Rot. Bonds4

About (5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane

(5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane (PubChem CID 164636694) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is (5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane.

Molecular Properties

Compound Name(5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane
PubChem CID164636694
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name(5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane
SMILESCS(=O)(=O)CC1(CN2CCOC[C@@]23CCOC3)CC1
InChIInChI=1S/C13H23NO4S/c1-19(15,16)11-12(2-3-12)8-14-5-7-18-10-13(14)4-6-17-9-13/h2-11H2,1H3/t13-/m0/s1
InChIKeyOPKZTKCZUJQMAA-ZDUSSCGKSA-N
XLogP0.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane?
The IUPAC name of (5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane (CID 164636694) is (5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane.
What is the SMILES notation for (5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane?
The canonical SMILES for (5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane is CS(=O)(=O)CC1(CN2CCOC[C@@]23CCOC3)CC1.
What is the InChIKey of (5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane?
The InChIKey is OPKZTKCZUJQMAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-19(15,16)11-12(2-3-12)8-14-5-7-18-10-13(14)4-6-17-9-13/h2-11H2,1H3/t13-/m0/s1.
What are the key properties of (5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane?
(5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane has a molecular weight of 289.40 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,9-dioxa-6-azaspiro[4.5]decane is sourced from PubChem (CID 164636694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).