methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate

C11H20N2O3S — CID 119320148

IUPACmethyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate
SMILESCOC(=O)CSCCNC(=O)C1CCCCN1
InChIInChI=1S/C11H20N2O3S/c1-16-10(14)8-17-7-6-13-11(15)9-4-2-3-5-12-9/h9,12H,2-8H2,1H3,(H,13,15)
InChIKeyASCOOEAHOZGMPS-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.15
Rot. Bonds6

About methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate

methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate (PubChem CID 119320148) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate
PubChem CID119320148
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Namemethyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate
SMILESCOC(=O)CSCCNC(=O)C1CCCCN1
InChIInChI=1S/C11H20N2O3S/c1-16-10(14)8-17-7-6-13-11(15)9-4-2-3-5-12-9/h9,12H,2-8H2,1H3,(H,13,15)
InChIKeyASCOOEAHOZGMPS-UHFFFAOYSA-N
XLogP0.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate
CID 119320156
(2S)-N-(2-prop-2-enylsulfanylethyl)piperidine-2-carboxamide
CID 103810053
methyl 4-(azepane-2-carbonylamino)butanoate
CID 64562876
(2R)-N-(4-methylsulfanylbutyl)piperidine-2-carboxamide
CID 103812003
methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate
CID 119320150
(2S)-N-(5-methoxypentyl)piperidine-2-carboxamide
CID 103809997
(2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide
CID 11725207
N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrolidine-2-carboxamide
CID 103950540
methyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate
CID 100632064
N-(4-hydroxybutyl)azepane-2-carboxamide
CID 106842137
N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide
CID 64564235
N-(2-ethoxyethyl)piperidine-2-carboxamide;hydrochloride
CID 119280657

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate (CID 119320148) is methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate is COC(=O)CSCCNC(=O)C1CCCCN1.
What is the InChIKey of methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate?
The InChIKey is ASCOOEAHOZGMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-16-10(14)8-17-7-6-13-11(15)9-4-2-3-5-12-9/h9,12H,2-8H2,1H3,(H,13,15).
What are the key properties of methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate?
methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate has a molecular weight of 260.36 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate is sourced from PubChem (CID 119320148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).