(5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate

C16H19NO6S — CID 55378752

IUPAC(5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC1CC(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C(=O)O1
InChIInChI=1S/C16H19NO6S/c1-11-9-14(16(19)22-11)23-15(18)12-5-4-6-13(10-12)24(20,21)17-7-2-3-8-17/h4-6,10-11,14H,2-3,7-9H2,1H3
InChIKeyUXMZLTUBPIXHJF-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.33
Rot. Bonds4

About (5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate

(5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 55378752) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is (5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID55378752
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Name(5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC1CC(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C(=O)O1
InChIInChI=1S/C16H19NO6S/c1-11-9-14(16(19)22-11)23-15(18)12-5-4-6-13(10-12)24(20,21)17-7-2-3-8-17/h4-6,10-11,14H,2-3,7-9H2,1H3
InChIKeyUXMZLTUBPIXHJF-UHFFFAOYSA-N
XLogP1.33
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 39963933
(2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4794362
[(3R)-2-oxooxolan-3-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509169
[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 41236492
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
3-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 18801888
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
(1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride
CID 18776230
[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 11927980
[(3S)-2-oxooxolan-3-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 7891737
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
CID 39442346
[(2S)-1-amino-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511102

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate (CID 55378752) is (5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate is CC1CC(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C(=O)O1.
What is the InChIKey of (5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is UXMZLTUBPIXHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-11-9-14(16(19)22-11)23-15(18)12-5-4-6-13(10-12)24(20,21)17-7-2-3-8-17/h4-6,10-11,14H,2-3,7-9H2,1H3.
What are the key properties of (5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate?
(5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 353.40 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 55378752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).