tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate

C13H23NO3S — CID 71629066

IUPACtert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC(=O)SCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO3S/c1-10(15)18-9-11-6-5-7-14(8-11)12(16)17-13(2,3)4/h11H,5-9H2,1-4H3
InChIKeyBITFMQSSLMFIJK-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate

tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate (PubChem CID 71629066) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate
PubChem CID71629066
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Nametert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC(=O)SCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO3S/c1-10(15)18-9-11-6-5-7-14(8-11)12(16)17-13(2,3)4/h11H,5-9H2,1-4H3
InChIKeyBITFMQSSLMFIJK-UHFFFAOYSA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl (3S)-3-[dideuterio(hydroxy)methyl]piperidine-1-carboxylate
CID 151334292
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate
CID 99810850
tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 161023381
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
tert-butyl 3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 69161841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate (CID 71629066) is tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate is CC(=O)SCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate?
The InChIKey is BITFMQSSLMFIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-10(15)18-9-11-6-5-7-14(8-11)12(16)17-13(2,3)4/h11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate?
tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate has a molecular weight of 273.40 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71629066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).