[(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate

C20H27NO6S — CID 7229435

IUPAC[(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)O[C@H]3CCOC3=O)CC2)c1C
InChIInChI=1S/C20H27NO6S/c1-12-11-13(2)15(4)18(14(12)3)28(24,25)21-8-5-16(6-9-21)19(22)27-17-7-10-26-20(17)23/h11,16-17H,5-10H2,1-4H3/t17-/m0/s1
InChIKeyOJSUKEMRXJAPNL-KRWDZBQOSA-N
MW409.50 g/mol
LogP2.18
Rot. Bonds4

About [(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate

[(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 7229435) has the molecular formula C20H27NO6S and a molecular weight of 409.50 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID7229435
Molecular FormulaC20H27NO6S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Name[(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)O[C@H]3CCOC3=O)CC2)c1C
InChIInChI=1S/C20H27NO6S/c1-12-11-13(2)15(4)18(14(12)3)28(24,25)21-8-5-16(6-9-21)19(22)27-17-7-10-26-20(17)23/h11,16-17H,5-10H2,1-4H3/t17-/m0/s1
InChIKeyOJSUKEMRXJAPNL-KRWDZBQOSA-N
XLogP2.18
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxooxolan-3-yl) 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 24979855
[(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 9115979
[(3S)-2-oxooxolan-3-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 7891737
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 6462654
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 16592262
(2,6-dimethylmorpholin-4-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 71830284
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 2123753
(2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 60581363
(4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 24667244
N-(1-cyclopropylpiperidin-4-yl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26131040
(2-oxooxolan-3-yl) 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 42923596
cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110797136

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate (CID 7229435) is [(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)O[C@H]3CCOC3=O)CC2)c1C.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is OJSUKEMRXJAPNL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27NO6S/c1-12-11-13(2)15(4)18(14(12)3)28(24,25)21-8-5-16(6-9-21)19(22)27-17-7-10-26-20(17)23/h11,16-17H,5-10H2,1-4H3/t17-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
[(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 409.50 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 7229435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).