tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C19H25NO4S — CID 134900539

IUPACtert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C(CS(=O)(=O)c1ccccc1)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25NO4S/c1-15(14-25(22,23)17-10-6-5-7-11-17)16-9-8-12-20(13-16)18(21)24-19(2,3)4/h5-7,9-11H,1,8,12-14H2,2-4H3
InChIKeyMUUXCQXIZYWMRH-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134900539) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID134900539
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Nametert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C(CS(=O)(=O)c1ccccc1)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25NO4S/c1-15(14-25(22,23)17-10-6-5-7-11-17)16-9-8-12-20(13-16)18(21)24-19(2,3)4/h5-7,9-11H,1,8,12-14H2,2-4H3
InChIKeyMUUXCQXIZYWMRH-UHFFFAOYSA-N
XLogP3.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830
tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 91408802
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 5-amino-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146855386
tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176943031
tert-butyl 5-(3-methoxy-3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176942575
tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205667
1-O-tert-butyl 4-O-methyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 170172213
tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162618656
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid
CID 117206033
tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate
CID 139757516
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 134900539) is tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is C=C(CS(=O)(=O)c1ccccc1)C1=CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MUUXCQXIZYWMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-15(14-25(22,23)17-10-6-5-7-11-17)16-9-8-12-20(13-16)18(21)24-19(2,3)4/h5-7,9-11H,1,8,12-14H2,2-4H3.
What are the key properties of tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 363.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134900539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).