tert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate

C17H23NO5S — CID 42643313

IUPACtert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2=CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H23NO5S/c1-13-5-7-15(8-6-13)24(20,21)23-14-9-11-18(12-10-14)16(19)22-17(2,3)4/h5-9H,10-12H2,1-4H3
InChIKeyXIVAUKHTWUJHHS-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 42643313) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is tert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID42643313
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Nametert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2=CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H23NO5S/c1-13-5-7-15(8-6-13)24(20,21)23-14-9-11-18(12-10-14)16(19)22-17(2,3)4/h5-9H,10-12H2,1-4H3
InChIKeyXIVAUKHTWUJHHS-UHFFFAOYSA-N
XLogP3.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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CID 2795707
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1-(tert-Butoxycarbonyl)-4-(p-toluenesulfonyloxy)piperidine
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Ethyl 7-methylene-5,9-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane-1-carboxylate
CID 466370
Propyl 7-methylene-5,9-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane-1-carboxylate
CID 503878
tert-Butyl 1-methyl-4-pentenyl((4-methylphenyl)sulfonyl)carbamate
CID 367947
tert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate
CID 129270928
tert-Butyl methyl(tosyl)carbamate
CID 22660067
Tert-butyl 4-(2-(4-methylphenylsulfonamido)ethyl)piperazine-1-carboxylate
CID 2822274
tert-butyl N-methyl-N-((4-methylbenzenesulfonyl)oxy)carbamate
CID 12948660
tert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 135027224
tert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate
CID 11716534

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate (CID 42643313) is tert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc(S(=O)(=O)OC2=CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XIVAUKHTWUJHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-13-5-7-15(8-6-13)24(20,21)23-14-9-11-18(12-10-14)16(19)22-17(2,3)4/h5-9H,10-12H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methylphenyl)sulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 42643313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).