4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid

C12H20N2O6S — CID 115292903

IUPAC4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid
SMILESCN(C(=O)NC1(C(=O)O)CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O6S/c1-14(9-2-7-21(18,19)8-9)11(17)13-12(10(15)16)3-5-20-6-4-12/h9H,2-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyFNDFROMVMYQDSL-UHFFFAOYSA-N
MW320.37 g/mol
LogP-0.55
Rot. Bonds3

About 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid

4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid (PubChem CID 115292903) has the molecular formula C12H20N2O6S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid
PubChem CID115292903
Molecular FormulaC12H20N2O6S
Molecular Weight320.37 g/mol
Exact Mass320.10
IUPAC Name4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid
SMILESCN(C(=O)NC1(C(=O)O)CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O6S/c1-14(9-2-7-21(18,19)8-9)11(17)13-12(10(15)16)3-5-20-6-4-12/h9H,2-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyFNDFROMVMYQDSL-UHFFFAOYSA-N
XLogP-0.55
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[cyclohexyl(methyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115292782
4-[[methyl(oxolan-3-yl)carbamoyl]amino]oxane-4-carboxylic acid
CID 82742829
1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid
CID 61202972
3-[[methyl(oxan-4-yl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 64893257
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide
CID 76920716
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 61265369
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)urea
CID 71893416
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid
CID 55056654
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea
CID 94175349

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid (CID 115292903) is 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid is CN(C(=O)NC1(C(=O)O)CCOCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid?
The InChIKey is FNDFROMVMYQDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6S/c1-14(9-2-7-21(18,19)8-9)11(17)13-12(10(15)16)3-5-20-6-4-12/h9H,2-8H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid?
4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115292903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).