(3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane

C14H27NO4S — CID 97317612

IUPAC(3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESC[C@H]1COC2(CCN(S(=O)(=O)CCC(C)(C)C)CC2)O1
InChIInChI=1S/C14H27NO4S/c1-12-11-18-14(19-12)5-8-15(9-6-14)20(16,17)10-7-13(2,3)4/h12H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyNVKQVSLVOBPLHY-LBPRGKRZSA-N
MW305.44 g/mol
LogP1.98
Rot. Bonds3

About (3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane

(3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 97317612) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is (3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID97317612
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name(3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESC[C@H]1COC2(CCN(S(=O)(=O)CCC(C)(C)C)CC2)O1
InChIInChI=1S/C14H27NO4S/c1-12-11-18-14(19-12)5-8-15(9-6-14)20(16,17)10-7-13(2,3)4/h12H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyNVKQVSLVOBPLHY-LBPRGKRZSA-N
XLogP1.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine-4-carboximidamide
CID 107162830
2-[1-(3,3-dimethylbutylsulfonyl)piperidin-4-yl]-N-methylethanamine
CID 103521462
3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine
CID 103521877
(3R)-1-(3,3-dimethylbutylsulfonyl)piperidin-3-amine
CID 102977594
8-butylsulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 17377912
1-[[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methyl]cyclohexan-1-ol
CID 97094817
1-[(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]cyclohexan-1-ol
CID 71930292
3-methyl-1,4-dioxaspiro[4.5]decan-8-one
CID 23170968
2-(bromomethyl)-4-(3,3-dimethylbutylsulfonyl)morpholine
CID 103521773
4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine
CID 134225287
12-propylsulfonyl-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane
CID 171348273
8-(3-chloropropylsulfonyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 103638881

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 97317612) is (3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane is C[C@H]1COC2(CCN(S(=O)(=O)CCC(C)(C)C)CC2)O1.
What is the InChIKey of (3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is NVKQVSLVOBPLHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-12-11-18-14(19-12)5-8-15(9-6-14)20(16,17)10-7-13(2,3)4/h12H,5-11H2,1-4H3/t12-/m0/s1.
What are the key properties of (3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane?
(3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 305.44 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(3,3-dimethylbutylsulfonyl)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97317612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).