methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate

C12H21NO6S — CID 78958859

IUPACmethyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO6S/c1-18-7-6-13(5-3-11(14)19-2)12(15)10-4-8-20(16,17)9-10/h10H,3-9H2,1-2H3
InChIKeyWQEQCGNWURYNFM-UHFFFAOYSA-N
MW307.37 g/mol
LogP-0.54
Rot. Bonds7

About methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate

methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate (PubChem CID 78958859) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate
PubChem CID78958859
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Namemethyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO6S/c1-18-7-6-13(5-3-11(14)19-2)12(15)10-4-8-20(16,17)9-10/h10H,3-9H2,1-2H3
InChIKeyWQEQCGNWURYNFM-UHFFFAOYSA-N
XLogP-0.54
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate with MolForge

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Related Compounds

N-(3-aminopropyl)-N-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxamide
CID 64913179
methyl 2-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952441
3-[cyclopropanecarbonyl(2-methoxyethyl)amino]propanoic acid
CID 82323958
N-[(1-ethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxamide
CID 74248943
N-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide
CID 64906671
N-[2-(2-methoxyethylamino)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 82994785
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-methyloxamide
CID 108526153
N-(2-hydroxyethyl)-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 115772789
methyl 3-[cyclopropanecarbonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60794433
methyl 3-[(1-acetylpiperidine-4-carbonyl)-ethylamino]propanoate
CID 61011308
3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113117111
methyl 3-[2-methoxyethyl-[3-(oxolan-2-yl)propanoyl]amino]propanoate
CID 78959559

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate (CID 78958859) is methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate?
The InChIKey is WQEQCGNWURYNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-18-7-6-13(5-3-11(14)19-2)12(15)10-4-8-20(16,17)9-10/h10H,3-9H2,1-2H3.
What are the key properties of methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate?
methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate has a molecular weight of 307.37 g/mol, XLogP of -0.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 78958859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).