tert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate

C14H23NO5S — CID 174560205

IUPACtert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate
SMILESCC(=O)OC1CCC(SC(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5S/c1-9(16)19-12-7-6-11(21-10(2)17)8-15(12)13(18)20-14(3,4)5/h11-12H,6-8H2,1-5H3
InChIKeyRKJPXCLYHMAIFQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate

tert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate (PubChem CID 174560205) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is tert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate
PubChem CID174560205
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Nametert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate
SMILESCC(=O)OC1CCC(SC(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5S/c1-9(16)19-12-7-6-11(21-10(2)17)8-15(12)13(18)20-14(3,4)5/h11-12H,6-8H2,1-5H3
InChIKeyRKJPXCLYHMAIFQ-UHFFFAOYSA-N
XLogP2.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-({1-[(Tert-butoxy)carbonyl]piperidin-4-yl}sulfanyl)acetic acid
CID 75481326
Tert-butyl 2-acetyloxypiperidine-1-carboxylate
CID 10514377
tert-Butyl 4-(acetylthio)piperidine-1-carboxylate
CID 22494773
Tert-butyl 4-((2-oxotetrahydrofuran-3-yl)thio)piperidine-1-carboxylate
CID 22989460
Tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate
CID 54338099
3-Acetylsulfanyl-1-Boc-piperidine
CID 54776238
4-(3-Methoxy-propylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 57476928
4-(1-Ethoxycarbonyl-1-methyl-ethylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 59253182
4-Methoxycarbonylmethylsulfanyl-piperidine-1-carboxylic acid tert-butyl ester
CID 66934347
Tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)sulfanylpiperidine-1-carboxylate
CID 67309065
Tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate
CID 67357155
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylsulfanylpiperidine-1,4-dicarboxylate
CID 68488357

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate (CID 174560205) is tert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate is CC(=O)OC1CCC(SC(C)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate?
The InChIKey is RKJPXCLYHMAIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-9(16)19-12-7-6-11(21-10(2)17)8-15(12)13(18)20-14(3,4)5/h11-12H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate?
tert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyloxy-5-acetylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 174560205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).