ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate

C10H14N2O7S — CID 114463033

IUPACethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C10H14N2O7S/c1-2-18-10(15)11-20(16,17)12-4-3-6-7(5-12)9(14)19-8(6)13/h6-7H,2-5H2,1H3,(H,11,15)
InChIKeyGJHZAHQXKKHIJA-UHFFFAOYSA-N
MW306.30 g/mol
LogP-1.00
Rot. Bonds3

About ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate

ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate (PubChem CID 114463033) has the molecular formula C10H14N2O7S and a molecular weight of 306.30 g/mol. Its IUPAC name is ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate
PubChem CID114463033
Molecular FormulaC10H14N2O7S
Molecular Weight306.30 g/mol
Exact Mass306.05
IUPAC Nameethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C10H14N2O7S/c1-2-18-10(15)11-20(16,17)12-4-3-6-7(5-12)9(14)19-8(6)13/h6-7H,2-5H2,1H3,(H,11,15)
InChIKeyGJHZAHQXKKHIJA-UHFFFAOYSA-N
XLogP-1.00
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-(methylaminomethyl)morpholin-4-yl]sulfonylcarbamate
CID 114465185
2-[4-(ethoxycarbonylsulfamoyl)morpholin-2-yl]acetic acid
CID 114462839
ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate
CID 114466815
5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 112562241
3-[1-(ethoxycarbonylsulfamoyl)piperidin-4-yl]oxypropanoic acid
CID 114462701
ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate
CID 114464489
ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate
CID 114465316
ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate
CID 114463635
methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate
CID 114466527
methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate
CID 114465560
1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776352
ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate
CID 107161358

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate?
The IUPAC name of ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate (CID 114463033) is ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate.
What is the SMILES notation for ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate?
The canonical SMILES for ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate is CCOC(=O)NS(=O)(=O)N1CCC2C(=O)OC(=O)C2C1.
What is the InChIKey of ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate?
The InChIKey is GJHZAHQXKKHIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O7S/c1-2-18-10(15)11-20(16,17)12-4-3-6-7(5-12)9(14)19-8(6)13/h6-7H,2-5H2,1H3,(H,11,15).
What are the key properties of ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate?
ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate has a molecular weight of 306.30 g/mol, XLogP of -1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate is sourced from PubChem (CID 114463033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).