3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol

C16H31NO4S — CID 128975588

IUPAC3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESCC(C)(C)CCS(=O)(=O)N1CCCC1C1COCCC1(C)O
InChIInChI=1S/C16H31NO4S/c1-15(2,3)8-11-22(19,20)17-9-5-6-14(17)13-12-21-10-7-16(13,4)18/h13-14,18H,5-12H2,1-4H3
InChIKeyFSYBJVQHAXUPMN-UHFFFAOYSA-N
MW333.49 g/mol
LogP2.00
Rot. Bonds4

About 3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol

3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol (PubChem CID 128975588) has the molecular formula C16H31NO4S and a molecular weight of 333.49 g/mol. Its IUPAC name is 3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol.

Molecular Properties

Compound Name3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
PubChem CID128975588
Molecular FormulaC16H31NO4S
Molecular Weight333.49 g/mol
Exact Mass333.20
IUPAC Name3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESCC(C)(C)CCS(=O)(=O)N1CCCC1C1COCCC1(C)O
InChIInChI=1S/C16H31NO4S/c1-15(2,3)8-11-22(19,20)17-9-5-6-14(17)13-12-21-10-7-16(13,4)18/h13-14,18H,5-12H2,1-4H3
InChIKeyFSYBJVQHAXUPMN-UHFFFAOYSA-N
XLogP2.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The IUPAC name of 3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol (CID 128975588) is 3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol.
What is the SMILES notation for 3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The canonical SMILES for 3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol is CC(C)(C)CCS(=O)(=O)N1CCCC1C1COCCC1(C)O.
What is the InChIKey of 3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The InChIKey is FSYBJVQHAXUPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4S/c1-15(2,3)8-11-22(19,20)17-9-5-6-14(17)13-12-21-10-7-16(13,4)18/h13-14,18H,5-12H2,1-4H3.
What are the key properties of 3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol has a molecular weight of 333.49 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol is sourced from PubChem (CID 128975588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).