tert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate

C13H23NO3S — CID 150933805

IUPACtert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate
SMILESCC(=O)SCN1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23NO3S/c1-10(15)18-9-14-7-5-11(6-8-14)12(16)17-13(2,3)4/h11H,5-9H2,1-4H3
InChIKeyLGOZIVJVENXSFN-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.28
Rot. Bonds3

About tert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate

tert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate (PubChem CID 150933805) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is tert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate
PubChem CID150933805
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Nametert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate
SMILESCC(=O)SCN1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23NO3S/c1-10(15)18-9-14-7-5-11(6-8-14)12(16)17-13(2,3)4/h11H,5-9H2,1-4H3
InChIKeyLGOZIVJVENXSFN-UHFFFAOYSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-prop-2-ynylpiperidine-4-carboxylate
CID 126454918
trifluoro-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]methyl]boranuide
CID 140887943
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 1-methylpiperidine-4-carboxylate;carbon dioxide
CID 161073705
tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate
CID 90085069
(2-methylpropan-2-yl)oxycarbonyl 1-ethylpiperidine-4-carboxylate
CID 57101274
tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate
CID 71628648
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate
CID 141128389
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate (CID 150933805) is tert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate is CC(=O)SCN1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate?
The InChIKey is LGOZIVJVENXSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-10(15)18-9-14-7-5-11(6-8-14)12(16)17-13(2,3)4/h11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate?
tert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate has a molecular weight of 273.40 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 150933805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).