(3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C15H16F3NO6S — CID 154811658

IUPAC(3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12COCC[C@H]1CN(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C15H16F3NO6S/c16-15(17,18)25-11-1-3-12(4-2-11)26(22,23)19-7-10-5-6-24-9-14(10,8-19)13(20)21/h1-4,10H,5-9H2,(H,20,21)/t10-,14+/m0/s1
InChIKeyHIFPUHSEXSAUFE-IINYFYTJSA-N
MW395.36 g/mol
LogP1.70
Rot. Bonds4

About (3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154811658) has the molecular formula C15H16F3NO6S and a molecular weight of 395.36 g/mol. Its IUPAC name is (3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154811658
Molecular FormulaC15H16F3NO6S
Molecular Weight395.36 g/mol
Exact Mass395.07
IUPAC Name(3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12COCC[C@H]1CN(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C15H16F3NO6S/c16-15(17,18)25-11-1-3-12(4-2-11)26(22,23)19-7-10-5-6-24-9-14(10,8-19)13(20)21/h1-4,10H,5-9H2,(H,20,21)/t10-,14+/m0/s1
InChIKeyHIFPUHSEXSAUFE-IINYFYTJSA-N
XLogP1.70
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154811658) is (3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@]12COCC[C@H]1CN(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of (3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is HIFPUHSEXSAUFE-IINYFYTJSA-N. The full InChI is InChI=1S/C15H16F3NO6S/c16-15(17,18)25-11-1-3-12(4-2-11)26(22,23)19-7-10-5-6-24-9-14(10,8-19)13(20)21/h1-4,10H,5-9H2,(H,20,21)/t10-,14+/m0/s1.
What are the key properties of (3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 395.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154811658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).