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

C11H19NO3S — CID 43404233

IUPACethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSC)CC1
InChIInChI=1S/C11H19NO3S/c1-3-15-11(14)9-4-6-12(7-5-9)10(13)8-16-2/h9H,3-8H2,1-2H3
InChIKeyHUXLMSBLKPVMTO-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.15
Rot. Bonds4

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

ethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate (PubChem CID 43404233) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is ethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate
PubChem CID43404233
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Nameethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSC)CC1
InChIInChI=1S/C11H19NO3S/c1-3-15-11(14)9-4-6-12(7-5-9)10(13)8-16-2/h9H,3-8H2,1-2H3
InChIKeyHUXLMSBLKPVMTO-UHFFFAOYSA-N
XLogP1.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.15
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
4-Ethyl 1-methyl piperidine-1,4-dicarboxylate
CID 16641058
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-fluoroacetyl)piperidine-4-carboxylate
CID 58282570
Ethyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 1164515
Isonipecotic acid, N-methoxycarbonyl-, propyl ester
CID 91725475
Isonipecotic acid, N-(3-methylbutyryl)-, propyl ester
CID 91725535
Isonipecotic acid, N-(3-methylbutyryl)-, butyl ester
CID 91728398

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate (CID 43404233) is ethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSC)CC1.
What is the InChIKey of ethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate?
The InChIKey is HUXLMSBLKPVMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-3-15-11(14)9-4-6-12(7-5-9)10(13)8-16-2/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate?
ethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate has a molecular weight of 245.34 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate is sourced from PubChem (CID 43404233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).