[2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate

C15H18N2O6S — CID 55425984

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate
SMILESO=C(COC(=O)C1CCS(=O)(=O)C1)NC(=O)NCc1ccccc1
InChIInChI=1S/C15H18N2O6S/c18-13(9-23-14(19)12-6-7-24(21,22)10-12)17-15(20)16-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,16,17,18,20)
InChIKeyAZPYLMZDXMIFLN-UHFFFAOYSA-N
MW354.38 g/mol
LogP-0.01
Rot. Bonds5

About [2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate

[2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate (PubChem CID 55425984) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate
PubChem CID55425984
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate
SMILESO=C(COC(=O)C1CCS(=O)(=O)C1)NC(=O)NCc1ccccc1
InChIInChI=1S/C15H18N2O6S/c18-13(9-23-14(19)12-6-7-24(21,22)10-12)17-15(20)16-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,16,17,18,20)
InChIKeyAZPYLMZDXMIFLN-UHFFFAOYSA-N
XLogP-0.01
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735319
[2-(benzylcarbamoylamino)-2-oxoethyl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898505
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27542218
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-ethoxyacetate
CID 2563950
[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4024964
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate
CID 55425667
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593757
1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide
CID 55689181
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190632
2-O-[2-(benzylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506533
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583376
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-iodobenzoate
CID 2509496

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate (CID 55425984) is [2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate is O=C(COC(=O)C1CCS(=O)(=O)C1)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate?
The InChIKey is AZPYLMZDXMIFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c18-13(9-23-14(19)12-6-7-24(21,22)10-12)17-15(20)16-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,16,17,18,20).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate has a molecular weight of 354.38 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate is sourced from PubChem (CID 55425984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).