(3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one

C13H15FN2O3S — CID 52936856

IUPAC(3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one
SMILESO=C1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CC[C@@H]2N1
InChIInChI=1S/C13H15FN2O3S/c14-10-1-3-11(4-2-10)20(18,19)16-6-5-12-9(8-16)7-13(17)15-12/h1-4,9,12H,5-8H2,(H,15,17)/t9-,12+/m1/s1
InChIKeyNESIHZHQKQDCCC-SKDRFNHKSA-N
MW298.34 g/mol
LogP0.72
Rot. Bonds2

About (3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one

(3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one (PubChem CID 52936856) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is (3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one
PubChem CID52936856
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name(3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one
SMILESO=C1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CC[C@@H]2N1
InChIInChI=1S/C13H15FN2O3S/c14-10-1-3-11(4-2-10)20(18,19)16-6-5-12-9(8-16)7-13(17)15-12/h1-4,9,12H,5-8H2,(H,15,17)/t9-,12+/m1/s1
InChIKeyNESIHZHQKQDCCC-SKDRFNHKSA-N
XLogP0.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one (CID 52936856) is (3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one is O=C1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CC[C@@H]2N1.
What is the InChIKey of (3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one?
The InChIKey is NESIHZHQKQDCCC-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c14-10-1-3-11(4-2-10)20(18,19)16-6-5-12-9(8-16)7-13(17)15-12/h1-4,9,12H,5-8H2,(H,15,17)/t9-,12+/m1/s1.
What are the key properties of (3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one?
(3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one has a molecular weight of 298.34 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 52936856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).