3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid

C11H19NO5S — CID 55056654

IUPAC3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid
SMILESCN(CC1(C(=O)O)CCOC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S/c1-12(9-2-5-18(15,16)6-9)7-11(10(13)14)3-4-17-8-11/h9H,2-8H2,1H3,(H,13,14)
InChIKeyLDPQTEKFFNXZDN-UHFFFAOYSA-N
MW277.34 g/mol
LogP-0.40
Rot. Bonds4

About 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid (PubChem CID 55056654) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid
PubChem CID55056654
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid
SMILESCN(CC1(C(=O)O)CCOC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S/c1-12(9-2-5-18(15,16)6-9)7-11(10(13)14)3-4-17-8-11/h9H,2-8H2,1H3,(H,13,14)
InChIKeyLDPQTEKFFNXZDN-UHFFFAOYSA-N
XLogP-0.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxolan-3-amine
CID 63335117
4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid
CID 115292903
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyloxolane-3-carboxamide
CID 64891148
3-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]oxolane-3-carboxylic acid
CID 105417376
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile
CID 82120574
3-[[benzyl(methyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272842
1-[[cyclohexyl(methyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 55056603
3-[(dimethylamino)methyl]oxane-3-carboxylic acid
CID 63740353
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide
CID 76920716
3-[[methyl(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272540

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid (CID 55056654) is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid is CN(CC1(C(=O)O)CCOC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid?
The InChIKey is LDPQTEKFFNXZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-12(9-2-5-18(15,16)6-9)7-11(10(13)14)3-4-17-8-11/h9H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid?
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 55056654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).