ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate

C12H21NO3S — CID 43404235

IUPACethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCSC)CC1
InChIInChI=1S/C12H21NO3S/c1-3-16-12(15)10-4-7-13(8-5-10)11(14)6-9-17-2/h10H,3-9H2,1-2H3
InChIKeyFVPXSSMRGIDCEX-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.54
Rot. Bonds5

About ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate

ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate (PubChem CID 43404235) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate
PubChem CID43404235
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Nameethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCSC)CC1
InChIInChI=1S/C12H21NO3S/c1-3-16-12(15)10-4-7-13(8-5-10)11(14)6-9-17-2/h10H,3-9H2,1-2H3
InChIKeyFVPXSSMRGIDCEX-UHFFFAOYSA-N
XLogP1.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
Ethyl 1-acetylpiperidine-4-carboxylate
CID 690430
Ethyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
CID 670003
Ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate
CID 2414708
Ethyl 4-(4-(((4,5-dihydrothiazol-2-yl)thio)methyl)piperidin-1-yl)-4-oxobutanoate
CID 71800990
Ethyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 1164515
Isonipecotic acid, N-(3-methylbutyryl)-, propyl ester
CID 91725535
Isonipecotic acid, N-(3-methylbutyryl)-, butyl ester
CID 91728398
Ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxylate
CID 113544133
Ethyl 1-isobutyrylpiperidine-4-carboxylate
CID 669248
Ethyl 1-(2-methylbutanoyl)piperidine-4-carboxylate
CID 4474539

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate (CID 43404235) is ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCSC)CC1.
What is the InChIKey of ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate?
The InChIKey is FVPXSSMRGIDCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-16-12(15)10-4-7-13(8-5-10)11(14)6-9-17-2/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate?
ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate has a molecular weight of 259.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 43404235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).