1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate

C13H23NO4S — CID 163304307

IUPAC1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
SMILESCSCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23NO4S/c1-13(2,3)18-12(16)14-7-5-10(6-8-14)11(15)17-9-19-4/h10H,5-9H2,1-4H3
InChIKeyVNOBPMXVGXNSHU-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.50
Rot. Bonds3

About 1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate (PubChem CID 163304307) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
PubChem CID163304307
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
SMILESCSCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23NO4S/c1-13(2,3)18-12(16)14-7-5-10(6-8-14)11(15)17-9-19-4/h10H,5-9H2,1-4H3
InChIKeyVNOBPMXVGXNSHU-UHFFFAOYSA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
1-O-tert-butyl 4-O-[2-(tert-butylcarbamoylamino)-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924145
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
CID 124708337
tert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate
CID 134357901
tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane
CID 158536482
1-O-tert-butyl 4-O-(1-methoxypropan-2-yl) piperidine-1,4-dicarboxylate
CID 68535093
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane
CID 142541319
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
CID 165470903

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate (CID 163304307) is 1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate is CSCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate?
The InChIKey is VNOBPMXVGXNSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-13(2,3)18-12(16)14-7-5-10(6-8-14)11(15)17-9-19-4/h10H,5-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate has a molecular weight of 289.40 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 163304307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).