ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate

C15H21NO4S — CID 2414801

IUPACethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSCc2ccco2)CC1
InChIInChI=1S/C15H21NO4S/c1-2-19-15(18)12-5-7-16(8-6-12)14(17)11-21-10-13-4-3-9-20-13/h3-4,9,12H,2,5-8,10-11H2,1H3
InChIKeyTTZSJCWYDQNAFD-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.31
Rot. Bonds6

About ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate (PubChem CID 2414801) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate
PubChem CID2414801
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSCc2ccco2)CC1
InChIInChI=1S/C15H21NO4S/c1-2-19-15(18)12-5-7-16(8-6-12)14(17)11-21-10-13-4-3-9-20-13/h3-4,9,12H,2,5-8,10-11H2,1H3
InChIKeyTTZSJCWYDQNAFD-UHFFFAOYSA-N
XLogP2.31
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 4269338
ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate
CID 103485680
ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate
CID 78822822
ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 25467274
ethyl 1-[2-(furan-2-yl)acetyl]piperidine-3-carboxylate
CID 110690641
ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 55486461
ethyl 1-[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 110053320
1-[(2R)-2-ethylpiperidin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
CID 2374328
ethyl 1-[2-(furan-2-yl)benzoyl]piperidine-4-carboxylate
CID 168527063
ethyl 1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 8772796
ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155299
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate (CID 2414801) is ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSCc2ccco2)CC1.
What is the InChIKey of ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate?
The InChIKey is TTZSJCWYDQNAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-19-15(18)12-5-7-16(8-6-12)14(17)11-21-10-13-4-3-9-20-13/h3-4,9,12H,2,5-8,10-11H2,1H3.
What are the key properties of ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2414801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).