ethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate

C13H22N2O4S — CID 43423595

IUPACethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCSCC(N)=O)CC1
InChIInChI=1S/C13H22N2O4S/c1-2-19-13(18)10-3-6-15(7-4-10)12(17)5-8-20-9-11(14)16/h10H,2-9H2,1H3,(H2,14,16)
InChIKeyZSYJAURAIDQVNO-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.40
Rot. Bonds7

About ethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate

ethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate (PubChem CID 43423595) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate
PubChem CID43423595
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Nameethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCSCC(N)=O)CC1
InChIInChI=1S/C13H22N2O4S/c1-2-19-13(18)10-3-6-15(7-4-10)12(17)5-8-20-9-11(14)16/h10H,2-9H2,1H3,(H2,14,16)
InChIKeyZSYJAURAIDQVNO-UHFFFAOYSA-N
XLogP0.40
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate
CID 2999850
Ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate
CID 2414708
Ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate
CID 22973197
Methyl 4-(3-methylsulfanylpropylcarbamoyl)piperidine-1-carboxylate
CID 57939462
Methyl 4-(2-methylsulfanylethylcarbamoyl)piperidine-1-carboxylate
CID 57939641
Dimethyl 4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylate
CID 60051116
4-Ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid
CID 66981341
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylsulfanylpiperidine-1,4-dicarboxylate
CID 68488357
Propyl 4-(2-methylsulfanylethylcarbamoyl)piperidine-1-carboxylate
CID 143586656
Methyl 4-(1-acetylsulfanyl-3-amino-3-oxopropyl)piperidine-1-carboxylate
CID 11623409
methyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
CID 22691876
ethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
CID 22691954

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate (CID 43423595) is ethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCSCC(N)=O)CC1.
What is the InChIKey of ethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate?
The InChIKey is ZSYJAURAIDQVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-2-19-13(18)10-3-6-15(7-4-10)12(17)5-8-20-9-11(14)16/h10H,2-9H2,1H3,(H2,14,16).
What are the key properties of ethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate?
ethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 43423595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).