methyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate

C11H20N2O3S — CID 43249328

IUPACmethyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSCCN)CC1
InChIInChI=1S/C11H20N2O3S/c1-16-11(15)9-2-5-13(6-3-9)10(14)8-17-7-4-12/h9H,2-8,12H2,1H3
InChIKeyBYMLSJRLFCHVJI-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.09
Rot. Bonds5

About methyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate

methyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate (PubChem CID 43249328) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is methyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate
PubChem CID43249328
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Namemethyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSCCN)CC1
InChIInChI=1S/C11H20N2O3S/c1-16-11(15)9-2-5-13(6-3-9)10(14)8-17-7-4-12/h9H,2-8,12H2,1H3
InChIKeyBYMLSJRLFCHVJI-UHFFFAOYSA-N
XLogP0.09
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.09
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

Methyl 4-((2-(cyclopentylthio)acetamido)methyl)piperidine-1-carboxylate
CID 71806291
Methyl 1-(4-aminobutanoyl)piperidine-4-carboxylate
CID 22692172
Ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate
CID 22973197
Methyl 4-(3-methylsulfanylpropylcarbamoyl)piperidine-1-carboxylate
CID 57939462
Methyl 4-(2-methylsulfinylethylcarbamoyl)piperidine-1-carboxylate
CID 57939500
Methyl 4-(2-methylsulfanylethylcarbamoyl)piperidine-1-carboxylate
CID 57939641
Methyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate
CID 89135174
Methyl 4-(4-sulfanylbutylcarbamoyl)piperidine-1-carboxylate
CID 89135220
1-(2-methylsulfanylacetyl)-N-propylpiperidine-4-carboxamide
CID 89864232
N-butyl-1-(2-propan-2-ylsulfanylacetyl)piperidine-4-carboxamide
CID 138580345
1-(2-tert-butylsulfanylacetyl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide
CID 138580400
Propyl 4-(2-methylsulfanylethylcarbamoyl)piperidine-1-carboxylate
CID 143586656

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate (CID 43249328) is methyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSCCN)CC1.
What is the InChIKey of methyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate?
The InChIKey is BYMLSJRLFCHVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-16-11(15)9-2-5-13(6-3-9)10(14)8-17-7-4-12/h9H,2-8,12H2,1H3.
What are the key properties of methyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate?
methyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate has a molecular weight of 260.36 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 43249328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).