2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate

C16H23NO4S2 — CID 141225435

IUPAC2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CCC(CCC2SC=CS2)CC1C(=O)OC
InChIInChI=1S/C16H23NO4S2/c1-3-8-21-16(19)17-7-6-12(11-13(17)15(18)20-2)4-5-14-22-9-10-23-14/h3,9-10,12-14H,1,4-8,11H2,2H3
InChIKeyBAAXLVDQAFZCTE-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.62
Rot. Bonds6

About 2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate

2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate (PubChem CID 141225435) has the molecular formula C16H23NO4S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate
PubChem CID141225435
Molecular FormulaC16H23NO4S2
Molecular Weight357.50 g/mol
Exact Mass357.11
IUPAC Name2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CCC(CCC2SC=CS2)CC1C(=O)OC
InChIInChI=1S/C16H23NO4S2/c1-3-8-21-16(19)17-7-6-12(11-13(17)15(18)20-2)4-5-14-22-9-10-23-14/h3,9-10,12-14H,1,4-8,11H2,2H3
InChIKeyBAAXLVDQAFZCTE-UHFFFAOYSA-N
XLogP3.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-methyl 4-O-prop-2-enyl morpholine-3,4-dicarboxylate
CID 104774851
2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
CID 19906189
4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 114421064
(2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid
CID 54540544
2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate
CID 170539644
bis(prop-2-enyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 139678210
methyl (2S,3S)-3-hydroxy-1-prop-2-enylpyrrolidine-2-carboxylate
CID 10986982
1-O-tert-butyl 2-O-methyl 4-(2-aminoethyl)pyrrolidine-1,2-dicarboxylate
CID 118308470
2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 10956492
1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoropiperidine-1,2-dicarboxylate
CID 154803641
1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
CID 172878152

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate?
The IUPAC name of 2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate (CID 141225435) is 2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate is C=CCOC(=O)N1CCC(CCC2SC=CS2)CC1C(=O)OC.
What is the InChIKey of 2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate?
The InChIKey is BAAXLVDQAFZCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S2/c1-3-8-21-16(19)17-7-6-12(11-13(17)15(18)20-2)4-5-14-22-9-10-23-14/h3,9-10,12-14H,1,4-8,11H2,2H3.
What are the key properties of 2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate?
2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate has a molecular weight of 357.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 1-O-prop-2-enyl 4-[2-(1,3-dithiol-2-yl)ethyl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 141225435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).