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

C13H23NO3S — CID 87001984

IUPACethyl 1-(3-ethylsulfanylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCSCC)CC1
InChIInChI=1S/C13H23NO3S/c1-3-17-13(16)11-5-8-14(9-6-11)12(15)7-10-18-4-2/h11H,3-10H2,1-2H3
InChIKeyLOVIVCWVDIRHIO-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.93
Rot. Bonds6

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

ethyl 1-(3-ethylsulfanylpropanoyl)piperidine-4-carboxylate (PubChem CID 87001984) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is ethyl 1-(3-ethylsulfanylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethylsulfanylpropanoyl)piperidine-4-carboxylate
PubChem CID87001984
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Nameethyl 1-(3-ethylsulfanylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCSCC)CC1
InChIInChI=1S/C13H23NO3S/c1-3-17-13(16)11-5-8-14(9-6-11)12(15)7-10-18-4-2/h11H,3-10H2,1-2H3
InChIKeyLOVIVCWVDIRHIO-UHFFFAOYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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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
Isonipecotic acid, N-(3-methylbutyryl)-, propyl ester
CID 91725535
Isonipecotic acid, N-(3-methylbutyryl)-, butyl ester
CID 91728398
Ethyl 1-isobutyrylpiperidine-4-carboxylate
CID 669248
Ethyl 1-(2-methylbutanoyl)piperidine-4-carboxylate
CID 4474539
Ethyl 1-propanoylpiperidine-4-carboxylate
CID 4777980
1-Methyl-4-ethoxycarbonyl-mercapto-piperidine
CID 19813381

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-ethylsulfanylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-ethylsulfanylpropanoyl)piperidine-4-carboxylate (CID 87001984) is ethyl 1-(3-ethylsulfanylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethylsulfanylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-ethylsulfanylpropanoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCSCC)CC1.
What is the InChIKey of ethyl 1-(3-ethylsulfanylpropanoyl)piperidine-4-carboxylate?
The InChIKey is LOVIVCWVDIRHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-3-17-13(16)11-5-8-14(9-6-11)12(15)7-10-18-4-2/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 1-(3-ethylsulfanylpropanoyl)piperidine-4-carboxylate?
ethyl 1-(3-ethylsulfanylpropanoyl)piperidine-4-carboxylate has a molecular weight of 273.40 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethylsulfanylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 87001984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).