methyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate

C13H24N2O4S — CID 120631431

IUPACmethyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate
SMILESCOCC1(C(=O)NCCSCC(=O)OC)CCNCC1
InChIInChI=1S/C13H24N2O4S/c1-18-10-13(3-5-14-6-4-13)12(17)15-7-8-20-9-11(16)19-2/h14H,3-10H2,1-2H3,(H,15,17)
InChIKeyBZLCTGCPDUBQCU-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.03
Rot. Bonds8

About methyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate

methyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate (PubChem CID 120631431) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is methyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate
PubChem CID120631431
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Namemethyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate
SMILESCOCC1(C(=O)NCCSCC(=O)OC)CCNCC1
InChIInChI=1S/C13H24N2O4S/c1-18-10-13(3-5-14-6-4-13)12(17)15-7-8-20-9-11(16)19-2/h14H,3-10H2,1-2H3,(H,15,17)
InChIKeyBZLCTGCPDUBQCU-UHFFFAOYSA-N
XLogP0.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120616337
4-(methoxymethyl)-N-(2-pyrrol-1-ylethyl)piperidine-4-carboxamide
CID 106391030
N-(2-ethoxyethyl)-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120620372
4-(methoxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-4-carboxamide;hydrochloride
CID 120632253
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120642892
N-[3-(azepan-1-yl)-3-oxopropyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120629091
N-(2-hydroxy-2-methylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide
CID 114042041
4-(methoxymethyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 120633664
4-(methoxymethyl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide
CID 106187178
4-(methoxymethyl)-N-(2-phenoxyethyl)piperidine-4-carboxamide;hydrochloride
CID 120617692
N-[2-(2,6-dimethylphenyl)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120633424
N-[2-(1-adamantyl)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120617106

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate (CID 120631431) is methyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate is COCC1(C(=O)NCCSCC(=O)OC)CCNCC1.
What is the InChIKey of methyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate?
The InChIKey is BZLCTGCPDUBQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-18-10-13(3-5-14-6-4-13)12(17)15-7-8-20-9-11(16)19-2/h14H,3-10H2,1-2H3,(H,15,17).
What are the key properties of methyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate?
methyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate has a molecular weight of 304.41 g/mol, XLogP of 0.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetate is sourced from PubChem (CID 120631431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).