methyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate

C12H21NO5S — CID 55006150

IUPACmethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO5S/c1-3-5-13(8-12(15)18-2)11(14)7-10-4-6-19(16,17)9-10/h10H,3-9H2,1-2H3
InChIKeyZKLQZSDUDBTQBA-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.22
Rot. Bonds6

About methyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate

methyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate (PubChem CID 55006150) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate
PubChem CID55006150
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Namemethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO5S/c1-3-5-13(8-12(15)18-2)11(14)7-10-4-6-19(16,17)9-10/h10H,3-9H2,1-2H3
InChIKeyZKLQZSDUDBTQBA-UHFFFAOYSA-N
XLogP0.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-cyclopentylacetyl)-propylamino]acetate
CID 54899097
N-(azetidin-3-yl)-2-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 66216056
methyl 2-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952441
2-(1,1-dioxothiolan-3-yl)-N-piperidin-3-yl-N-propylacetamide
CID 63638478
methyl 2-[[2-(cyclopentylamino)acetyl]-propylamino]acetate
CID 54871719
methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate
CID 61009428
methyl 2-[bicyclo[3.1.0]hexane-6-carbonyl(propyl)amino]acetate
CID 79776867
1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one
CID 105114648
methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
CID 39884592
methyl 2-[(5-methyloxolane-2-carbonyl)-propylamino]acetate
CID 80970947
2-[1-[2-[(2-methoxy-2-oxoethyl)-propylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 61070380
N-cyclobutyl-2-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)acetamide
CID 102867055

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate?
The IUPAC name of methyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate (CID 55006150) is methyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate?
The canonical SMILES for methyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate is CCCN(CC(=O)OC)C(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate?
The InChIKey is ZKLQZSDUDBTQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-3-5-13(8-12(15)18-2)11(14)7-10-4-6-19(16,17)9-10/h10H,3-9H2,1-2H3.
What are the key properties of methyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate?
methyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate has a molecular weight of 291.37 g/mol, XLogP of 0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate is sourced from PubChem (CID 55006150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).