tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate

C24H32N2O4S — CID 123559658

IUPACtert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(CCc3ccc(S(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C24H32N2O4S/c1-24(2,3)30-23(27)26-15-13-19(14-16-26)20-8-10-21(25-17-20)9-5-18-6-11-22(12-7-18)31(4,28)29/h6-8,10-12,17,19H,5,9,13-16H2,1-4H3
InChIKeyGVDYHYGGKOZTSX-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 123559658) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID123559658
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Nametert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(CCc3ccc(S(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C24H32N2O4S/c1-24(2,3)30-23(27)26-15-13-19(14-16-26)20-8-10-21(25-17-20)9-5-18-6-11-22(12-7-18)31(4,28)29/h6-8,10-12,17,19H,5,9,13-16H2,1-4H3
InChIKeyGVDYHYGGKOZTSX-UHFFFAOYSA-N
XLogP4.38
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 67083252
tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate
CID 123275895
tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 50997121
tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate
CID 139271269
tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
CID 25101393
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 67083057
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate
CID 25102997
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate
CID 174158092
tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 67029992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate (CID 123559658) is tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(CCc3ccc(S(C)(=O)=O)cc3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is GVDYHYGGKOZTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-24(2,3)30-23(27)26-15-13-19(14-16-26)20-8-10-21(25-17-20)9-5-18-6-11-22(12-7-18)31(4,28)29/h6-8,10-12,17,19H,5,9,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 444.60 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 123559658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).