[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate

C18H24ClNO5S — CID 7466283

IUPAC[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C18H24ClNO5S/c1-11-6-5-7-12(2)20(11)17(21)13(3)25-18(22)15-10-14(26(4,23)24)8-9-16(15)19/h8-13H,5-7H2,1-4H3/t11-,12-,13-/m1/s1
InChIKeyJTEWRPPTHWLWDJ-JHJVBQTASA-N
MW401.91 g/mol
LogP3.08
Rot. Bonds4

About [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 7466283) has the molecular formula C18H24ClNO5S and a molecular weight of 401.91 g/mol. Its IUPAC name is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID7466283
Molecular FormulaC18H24ClNO5S
Molecular Weight401.91 g/mol
Exact Mass401.11
IUPAC Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C18H24ClNO5S/c1-11-6-5-7-12(2)20(11)17(21)13(3)25-18(22)15-10-14(26(4,23)24)8-9-16(15)19/h8-13H,5-7H2,1-4H3/t11-,12-,13-/m1/s1
InChIKeyJTEWRPPTHWLWDJ-JHJVBQTASA-N
XLogP3.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate with MolForge

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Related Compounds

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 25401126
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7725973
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 7448357
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7273553
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786386
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993943
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466260
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466276
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 11903429
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 7448825
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 98291684
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902155

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate (CID 7466283) is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate is C[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is JTEWRPPTHWLWDJ-JHJVBQTASA-N. The full InChI is InChI=1S/C18H24ClNO5S/c1-11-6-5-7-12(2)20(11)17(21)13(3)25-18(22)15-10-14(26(4,23)24)8-9-16(15)19/h8-13H,5-7H2,1-4H3/t11-,12-,13-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 401.91 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 7466283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).