3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione

C14H23NO5S — CID 166249351

IUPAC3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione
SMILESCC(C)(C)S(=O)(=O)CCCN1C(=O)OC2(CCCC2)C1=O
InChIInChI=1S/C14H23NO5S/c1-13(2,3)21(18,19)10-6-9-15-11(16)14(20-12(15)17)7-4-5-8-14/h4-10H2,1-3H3
InChIKeyGADDRBYKNHQVAY-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.88
Rot. Bonds4

About 3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione

3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione (PubChem CID 166249351) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione
PubChem CID166249351
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione
SMILESCC(C)(C)S(=O)(=O)CCCN1C(=O)OC2(CCCC2)C1=O
InChIInChI=1S/C14H23NO5S/c1-13(2,3)21(18,19)10-6-9-15-11(16)14(20-12(15)17)7-4-5-8-14/h4-10H2,1-3H3
InChIKeyGADDRBYKNHQVAY-UHFFFAOYSA-N
XLogP1.88
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione (CID 166249351) is 3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione is CC(C)(C)S(=O)(=O)CCCN1C(=O)OC2(CCCC2)C1=O.
What is the InChIKey of 3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione?
The InChIKey is GADDRBYKNHQVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-13(2,3)21(18,19)10-6-9-15-11(16)14(20-12(15)17)7-4-5-8-14/h4-10H2,1-3H3.
What are the key properties of 3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione?
3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione has a molecular weight of 317.41 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylsulfonylpropyl)-1-oxa-3-azaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 166249351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).