tert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate

C16H27NO3S2 — CID 139481926

IUPACtert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate
SMILESCSC(=CC(=O)C1CN(C(=O)OC(C)(C)C)CCC1C)SC
InChIInChI=1S/C16H27NO3S2/c1-11-7-8-17(15(19)20-16(2,3)4)10-12(11)13(18)9-14(21-5)22-6/h9,11-12H,7-8,10H2,1-6H3
InChIKeyPXZWYBWOYAQJAS-UHFFFAOYSA-N
MW345.53 g/mol
LogP4.02
Rot. Bonds4

About tert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate

tert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate (PubChem CID 139481926) has the molecular formula C16H27NO3S2 and a molecular weight of 345.53 g/mol. Its IUPAC name is tert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate
PubChem CID139481926
Molecular FormulaC16H27NO3S2
Molecular Weight345.53 g/mol
Exact Mass345.14
IUPAC Nametert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate
SMILESCSC(=CC(=O)C1CN(C(=O)OC(C)(C)C)CCC1C)SC
InChIInChI=1S/C16H27NO3S2/c1-11-7-8-17(15(19)20-16(2,3)4)10-12(11)13(18)9-14(21-5)22-6/h9,11-12H,7-8,10H2,1-6H3
InChIKeyPXZWYBWOYAQJAS-UHFFFAOYSA-N
XLogP4.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate
CID 151965583
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
CID 143706686
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
(3R,4R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 162368050
tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate
CID 59560788
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate
CID 130835342
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate (CID 139481926) is tert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate is CSC(=CC(=O)C1CN(C(=O)OC(C)(C)C)CCC1C)SC.
What is the InChIKey of tert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is PXZWYBWOYAQJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S2/c1-11-7-8-17(15(19)20-16(2,3)4)10-12(11)13(18)9-14(21-5)22-6/h9,11-12H,7-8,10H2,1-6H3.
What are the key properties of tert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 345.53 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 139481926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).