1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one

C14H27NO3S — CID 79068853

IUPAC1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one
SMILESCCC(C)(C(=O)CCCS(=O)(=O)CC)N1CCCC1
InChIInChI=1S/C14H27NO3S/c1-4-14(3,15-10-6-7-11-15)13(16)9-8-12-19(17,18)5-2/h4-12H2,1-3H3
InChIKeyCGUIYDXLKSLNGA-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.03
Rot. Bonds8

About 1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one

1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one (PubChem CID 79068853) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one.

Molecular Properties

Compound Name1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one
PubChem CID79068853
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one
SMILESCCC(C)(C(=O)CCCS(=O)(=O)CC)N1CCCC1
InChIInChI=1S/C14H27NO3S/c1-4-14(3,15-10-6-7-11-15)13(16)9-8-12-19(17,18)5-2/h4-12H2,1-3H3
InChIKeyCGUIYDXLKSLNGA-UHFFFAOYSA-N
XLogP2.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethylsulfonyl-5-methyl-5-morpholin-4-ylheptan-4-one
CID 79065692
4-methyl-4-piperidin-1-ylhexan-3-one
CID 79069360
5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one
CID 79069168
6-ethyl-3-methyl-3-pyrrolidin-1-yloctan-4-one
CID 82920402
2,5-dimethyl-5-piperidin-1-ylheptan-4-one
CID 79064976
3-methyl-3-morpholin-4-yldecan-4-one
CID 79065458
1-cyclobutyl-3-methyl-3-pyrrolidin-1-ylpentan-2-one
CID 79069007
1-methoxy-5-methyl-5-morpholin-4-ylheptan-4-one
CID 114854047
1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
CID 79068763
3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one
CID 114190128
2-methyl-2-pyrrolidin-1-ylundecan-3-one
CID 79056598
2-(azepan-1-yl)-2-methylundecan-3-one
CID 79050742

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one?
The IUPAC name of 1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one (CID 79068853) is 1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one.
What is the SMILES notation for 1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one?
The canonical SMILES for 1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one is CCC(C)(C(=O)CCCS(=O)(=O)CC)N1CCCC1.
What is the InChIKey of 1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one?
The InChIKey is CGUIYDXLKSLNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-4-14(3,15-10-6-7-11-15)13(16)9-8-12-19(17,18)5-2/h4-12H2,1-3H3.
What are the key properties of 1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one?
1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one has a molecular weight of 289.44 g/mol, XLogP of 2.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-one is sourced from PubChem (CID 79068853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).