(3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C14H24N2O6S — CID 120627516

IUPAC(3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCN(CC)S(=O)(=O)CC(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H24N2O6S/c1-3-16(4-2)23(20,21)9-12(17)15-7-11-8-22-6-5-14(11,10-15)13(18)19/h11H,3-10H2,1-2H3,(H,18,19)/t11-,14+/m0/s1
InChIKeyQJHQEEIOLBOSHP-SMDDNHRTSA-N
MW348.42 g/mol
LogP-0.39
Rot. Bonds6

About (3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627516) has the molecular formula C14H24N2O6S and a molecular weight of 348.42 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627516
Molecular FormulaC14H24N2O6S
Molecular Weight348.42 g/mol
Exact Mass348.14
IUPAC Name(3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCN(CC)S(=O)(=O)CC(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H24N2O6S/c1-3-16(4-2)23(20,21)9-12(17)15-7-11-8-22-6-5-14(11,10-15)13(18)19/h11H,3-10H2,1-2H3,(H,18,19)/t11-,14+/m0/s1
InChIKeyQJHQEEIOLBOSHP-SMDDNHRTSA-N
XLogP-0.39
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,7aS)-2-(2-ethylsulfonylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628878
(3aS,7aS)-2-(3-methylsulfanylpropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626602
(3aS,7aS)-2-[3-(2-methoxyethoxy)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627344
(3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629122
(3aS,7aS)-2-[2-(1-adamantyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628926
(3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627074
(3aR,7aR)-2-(3-phenoxypropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340689
(3aR,7aR)-2-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137342174
(3aR,7aR)-2-[2-(4-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337660
(3aS,7aS)-2-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626816
(3aS,7aS)-2-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627437
(3aS,7aS)-2-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628829

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627516) is (3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CCN(CC)S(=O)(=O)CC(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is QJHQEEIOLBOSHP-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H24N2O6S/c1-3-16(4-2)23(20,21)9-12(17)15-7-11-8-22-6-5-14(11,10-15)13(18)19/h11H,3-10H2,1-2H3,(H,18,19)/t11-,14+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of -0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).