[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate

C17H23NO5S — CID 2668461

IUPAC[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C17H23NO5S/c1-12-8-13(2)10-18(9-12)16(19)11-23-17(20)14-4-6-15(7-5-14)24(3,21)22/h4-7,12-13H,8-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyDSGBFLOJVUPPRK-CHWSQXEVSA-N
MW353.44 g/mol
LogP1.75
Rot. Bonds4

About [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 2668461) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID2668461
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C17H23NO5S/c1-12-8-13(2)10-18(9-12)16(19)11-23-17(20)14-4-6-15(7-5-14)24(3,21)22/h4-7,12-13H,8-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyDSGBFLOJVUPPRK-CHWSQXEVSA-N
XLogP1.75
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2429703
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502975
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23739221
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2601978
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2601982
(2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7197127
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2457121
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615168
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783458
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783457
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592108

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate (CID 2668461) is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate is C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is DSGBFLOJVUPPRK-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-12-8-13(2)10-18(9-12)16(19)11-23-17(20)14-4-6-15(7-5-14)24(3,21)22/h4-7,12-13H,8-11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 353.44 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 2668461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).