tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate

C25H32N2O5S — CID 71115064

IUPACtert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
SMILESCc1cc(S(C)(=O)=O)cnc1-c1ccc2c(c1)CC(C1CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C25H32N2O5S/c1-16-12-20(33(5,29)30)15-26-23(16)18-6-7-21-19(13-18)14-22(31-21)17-8-10-27(11-9-17)24(28)32-25(2,3)4/h6-7,12-13,15,17,22H,8-11,14H2,1-5H3
InChIKeyPVKKCDNJCGPXPM-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate (PubChem CID 71115064) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
PubChem CID71115064
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Nametert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
SMILESCc1cc(S(C)(=O)=O)cnc1-c1ccc2c(c1)CC(C1CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C25H32N2O5S/c1-16-12-20(33(5,29)30)15-26-23(16)18-6-7-21-19(13-18)14-22(31-21)17-8-10-27(11-9-17)24(28)32-25(2,3)4/h6-7,12-13,15,17,22H,8-11,14H2,1-5H3
InChIKeyPVKKCDNJCGPXPM-UHFFFAOYSA-N
XLogP4.41
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
CID 67990234
tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate
CID 67990213
tert-butyl 4-[5-(4-ethylsulfonylphenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
CID 57389311
tert-butyl 4-[5-[4-(aminomethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
CID 67990233
4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid
CID 123473167
5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid
CID 70946032
tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate
CID 25102997
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449879
tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
CID 25101393
tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 118387901
tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate (CID 71115064) is tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate is Cc1cc(S(C)(=O)=O)cnc1-c1ccc2c(c1)CC(C1CCN(C(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?
The InChIKey is PVKKCDNJCGPXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-16-12-20(33(5,29)30)15-26-23(16)18-6-7-21-19(13-18)14-22(31-21)17-8-10-27(11-9-17)24(28)32-25(2,3)4/h6-7,12-13,15,17,22H,8-11,14H2,1-5H3.
What are the key properties of tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate has a molecular weight of 472.61 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71115064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).