ethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate

C14H25NO3S — CID 43403858

IUPACethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate
SMILESCCCCSCC(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C14H25NO3S/c1-3-5-10-19-11-13(16)15-8-6-12(7-9-15)14(17)18-4-2/h12H,3-11H2,1-2H3
InChIKeyXFMWJFFRMNMGAC-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.32
Rot. Bonds7

About ethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate

ethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate (PubChem CID 43403858) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is ethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate
PubChem CID43403858
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Nameethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate
SMILESCCCCSCC(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C14H25NO3S/c1-3-5-10-19-11-13(16)15-8-6-12(7-9-15)14(17)18-4-2/h12H,3-11H2,1-2H3
InChIKeyXFMWJFFRMNMGAC-UHFFFAOYSA-N
XLogP2.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

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-(2-butylsulfanylacetyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate (CID 43403858) is ethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate is CCCCSCC(=O)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate?
The InChIKey is XFMWJFFRMNMGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-3-5-10-19-11-13(16)15-8-6-12(7-9-15)14(17)18-4-2/h12H,3-11H2,1-2H3.
What are the key properties of ethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate?
ethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate has a molecular weight of 287.42 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate is sourced from PubChem (CID 43403858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).