3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane

C13H23NO6S — CID 171358622

IUPAC3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane
SMILESCCCS(=O)(=O)N1CCC2(CC1)OOC(C)(C1CC1)OO2
InChIInChI=1S/C13H23NO6S/c1-3-10-21(15,16)14-8-6-13(7-9-14)19-17-12(2,18-20-13)11-4-5-11/h11H,3-10H2,1-2H3
InChIKeyOULQILUCXZRQCL-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.55
Rot. Bonds4

About 3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane

3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane (PubChem CID 171358622) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane
PubChem CID171358622
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Name3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane
SMILESCCCS(=O)(=O)N1CCC2(CC1)OOC(C)(C1CC1)OO2
InChIInChI=1S/C13H23NO6S/c1-3-10-21(15,16)14-8-6-13(7-9-14)19-17-12(2,18-20-13)11-4-5-11/h11H,3-10H2,1-2H3
InChIKeyOULQILUCXZRQCL-UHFFFAOYSA-N
XLogP1.55
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane
CID 171354931
12-propylsulfonyl-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane
CID 171348273
6-propylsulfonyl-1,2,6-triazaspiro[2.5]oct-1-ene
CID 172882114
8-butylsulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 17377912
4-methyl-4-piperidin-1-yl-1-propylsulfonylpiperidine
CID 91065075
2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid
CID 166273848
4-(methylsulfonylmethyl)-1-propylsulfonylpiperidine
CID 110736097
N,N-dimethyl-1-(1-propylsulfonylpiperidin-4-yl)methanamine
CID 64586135
3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
CID 171356739
1,4-bis(propylsulfonyl)-1,4-diazepane
CID 52744132
N-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-amine
CID 43748011
3,3-dimethyl-1-propylsulfonylpiperidin-4-ol
CID 115269681

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane?
The IUPAC name of 3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane (CID 171358622) is 3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane is CCCS(=O)(=O)N1CCC2(CC1)OOC(C)(C1CC1)OO2.
What is the InChIKey of 3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane?
The InChIKey is OULQILUCXZRQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-3-10-21(15,16)14-8-6-13(7-9-14)19-17-12(2,18-20-13)11-4-5-11/h11H,3-10H2,1-2H3.
What are the key properties of 3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane?
3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane has a molecular weight of 321.40 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 171358622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).