tert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate

C24H36N2O5S — CID 15550619

IUPACtert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CCC(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C24H36N2O5S/c1-23(2,3)31-22(28)25-16-12-24(4,13-17-25)26-14-10-19(11-15-26)21(27)18-6-8-20(9-7-18)32(5,29)30/h6-9,19H,10-17H2,1-5H3
InChIKeyVNUQGGUTSGRCOW-UHFFFAOYSA-N
MW464.63 g/mol
LogP3.77
Rot. Bonds4

About tert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 15550619) has the molecular formula C24H36N2O5S and a molecular weight of 464.63 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate
PubChem CID15550619
Molecular FormulaC24H36N2O5S
Molecular Weight464.63 g/mol
Exact Mass464.23
IUPAC Nametert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CCC(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C24H36N2O5S/c1-23(2,3)31-22(28)25-16-12-24(4,13-17-25)26-14-10-19(11-15-26)21(27)18-6-8-20(9-7-18)32(5,29)30/h6-9,19H,10-17H2,1-5H3
InChIKeyVNUQGGUTSGRCOW-UHFFFAOYSA-N
XLogP3.77
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate
CID 118300926
2-Methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one
CID 3053165
Tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate
CID 16035979
Tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)butanoyl]piperidine-1-carboxylate
CID 59234001
Tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butanoyl]piperidine-1-carboxylate
CID 59234036
4-[4-(4-Fluoromethylsulfanylphenyl)-4-oxobutyl]piperidine-1-carboxylic acid tert-butyl ester
CID 67082474
tert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate
CID 147755323
tert-butyl 4-[(3R)-3-[(2,6-difluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate
CID 158449668
Tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-3-oxobutyl]piperidine-1-carboxylate
CID 159509118
Tert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate
CID 53484435
tert-butyl N-[[1-[4-(difluoromethylsulfonyl)benzoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56174561
Tert-butyl 4-[5-(3-fluoro-4-methylsulfinylphenyl)-4-oxopentyl]piperidine-1-carboxylate
CID 161947554

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate (CID 15550619) is tert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(N2CCC(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is VNUQGGUTSGRCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O5S/c1-23(2,3)31-22(28)25-16-12-24(4,13-17-25)26-14-10-19(11-15-26)21(27)18-6-8-20(9-7-18)32(5,29)30/h6-9,19H,10-17H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 464.63 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15550619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).