2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C20H28N2O5S — CID 2374919

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCCN3CCCC3=O)c2)C1
InChIInChI=1S/C20H28N2O5S/c1-15-11-16(2)14-22(13-15)28(25,26)18-6-3-5-17(12-18)20(24)27-10-9-21-8-4-7-19(21)23/h3,5-6,12,15-16H,4,7-11,13-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyDFKMIPPSHMDSTO-HZPDHXFCSA-N
MW408.52 g/mol
LogP2.13
Rot. Bonds6

About 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 2374919) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID2374919
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCCN3CCCC3=O)c2)C1
InChIInChI=1S/C20H28N2O5S/c1-15-11-16(2)14-22(13-15)28(25,26)18-6-3-5-17(12-18)20(24)27-10-9-21-8-4-7-19(21)23/h3,5-6,12,15-16H,4,7-11,13-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyDFKMIPPSHMDSTO-HZPDHXFCSA-N
XLogP2.13
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2374915
2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55355211
(1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride
CID 18776230
pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 25354150
(4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2642170
(3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 25388701
2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 26462652
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 42887002
(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548581
propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548573
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799545

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 2374919) is 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCCN3CCCC3=O)c2)C1.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is DFKMIPPSHMDSTO-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-15-11-16(2)14-22(13-15)28(25,26)18-6-3-5-17(12-18)20(24)27-10-9-21-8-4-7-19(21)23/h3,5-6,12,15-16H,4,7-11,13-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 408.52 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2374919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).