methyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate

C13H23NO3S — CID 43404788

IUPACmethyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSC(C)(C)C)CC1
InChIInChI=1S/C13H23NO3S/c1-13(2,3)18-9-11(15)14-7-5-10(6-8-14)12(16)17-4/h10H,5-9H2,1-4H3
InChIKeyOBRHSNQHQNZTJJ-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.93
Rot. Bonds3

About methyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate

methyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate (PubChem CID 43404788) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is methyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate
PubChem CID43404788
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Namemethyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSC(C)(C)C)CC1
InChIInChI=1S/C13H23NO3S/c1-13(2,3)18-9-11(15)14-7-5-10(6-8-14)12(16)17-4/h10H,5-9H2,1-4H3
InChIKeyOBRHSNQHQNZTJJ-UHFFFAOYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxylic acid
CID 155289204
[2-(4-Methyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-acetic acid
CID 822173
Ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 2418894
Ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate
CID 2999850
Methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 777600
Ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate
CID 2414708
Methyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxylate
CID 116617415
Methyl 1-(2-methylbutanoyl)piperidine-4-carboxylate
CID 3959059
Methyl 1-propanoylpiperidine-4-carboxylate
CID 4777957
1-Ethoxycarbonyl-4-ethoxycarbonyl-mercapto-piperidine
CID 20216974
Methyl 1-(2-methylpropanoyl)piperidine-4-carboxylate
CID 43409065
Dimethyl 4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylate
CID 60051116

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate (CID 43404788) is methyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSC(C)(C)C)CC1.
What is the InChIKey of methyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate?
The InChIKey is OBRHSNQHQNZTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-13(2,3)18-9-11(15)14-7-5-10(6-8-14)12(16)17-4/h10H,5-9H2,1-4H3.
What are the key properties of methyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate?
methyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate has a molecular weight of 273.40 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate is sourced from PubChem (CID 43404788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).