ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate

C14H25NO3S — CID 43404430

IUPACethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSC(C)(C)C)C1
InChIInChI=1S/C14H25NO3S/c1-5-18-13(17)11-7-6-8-15(9-11)12(16)10-19-14(2,3)4/h11H,5-10H2,1-4H3
InChIKeyPGLAKUOYAOVVPA-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.32
Rot. Bonds4

About ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate

ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate (PubChem CID 43404430) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate
PubChem CID43404430
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Nameethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSC(C)(C)C)C1
InChIInChI=1S/C14H25NO3S/c1-5-18-13(17)11-7-6-8-15(9-11)12(16)10-19-14(2,3)4/h11H,5-10H2,1-4H3
InChIKeyPGLAKUOYAOVVPA-UHFFFAOYSA-N
XLogP2.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-pentanoyl-3-piperidinecarboxylate
CID 2957207
Ethyl 1-propionyl-3-piperidinecarboxylate
CID 2952241
Ethyl 1-cyclopropanecarbonylpiperidine-3-carboxylate
CID 43404451
ethyl (3S)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate
CID 104891373
ethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate
CID 104891378
Ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate
CID 116617414
Ethyl 1-(2,2-dimethylbutanoyl)piperidine-3-carboxylate
CID 3965408
Ethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate
CID 4580399
Ethyl 1-acetylpiperidine-3-carboxylate
CID 249785
ethyl (3R)-1-propanoylpiperidine-3-carboxylate
CID 1292377
Ethyl 1-(3-methylbutanoyl)piperidine-3-carboxylate
CID 3288913
ethyl (3R)-1-acetylpiperidine-3-carboxylate
CID 16091102

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate (CID 43404430) is ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSC(C)(C)C)C1.
What is the InChIKey of ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate?
The InChIKey is PGLAKUOYAOVVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-5-18-13(17)11-7-6-8-15(9-11)12(16)10-19-14(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate?
ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate has a molecular weight of 287.42 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 43404430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).