(8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione

C16H19FN2O2S — CID 11866064

IUPAC(8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC1(C)NC(=O)[C@@H]2[C@@H](SCc3ccc(F)cc3)CCN2C1=O
InChIInChI=1S/C16H19FN2O2S/c1-16(2)15(21)19-8-7-12(13(19)14(20)18-16)22-9-10-3-5-11(17)6-4-10/h3-6,12-13H,7-9H2,1-2H3,(H,18,20)/t12-,13-/m0/s1
InChIKeyBJIJFPMTWYUXGI-STQMWFEESA-N
MW322.40 g/mol
LogP1.94
Rot. Bonds3

About (8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione

(8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 11866064) has the molecular formula C16H19FN2O2S and a molecular weight of 322.40 g/mol. Its IUPAC name is (8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID11866064
Molecular FormulaC16H19FN2O2S
Molecular Weight322.40 g/mol
Exact Mass322.12
IUPAC Name(8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC1(C)NC(=O)[C@@H]2[C@@H](SCc3ccc(F)cc3)CCN2C1=O
InChIInChI=1S/C16H19FN2O2S/c1-16(2)15(21)19-8-7-12(13(19)14(20)18-16)22-9-10-3-5-11(17)6-4-10/h3-6,12-13H,7-9H2,1-2H3,(H,18,20)/t12-,13-/m0/s1
InChIKeyBJIJFPMTWYUXGI-STQMWFEESA-N
XLogP1.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 11866064) is (8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione is CC1(C)NC(=O)[C@@H]2[C@@H](SCc3ccc(F)cc3)CCN2C1=O.
What is the InChIKey of (8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is BJIJFPMTWYUXGI-STQMWFEESA-N. The full InChI is InChI=1S/C16H19FN2O2S/c1-16(2)15(21)19-8-7-12(13(19)14(20)18-16)22-9-10-3-5-11(17)6-4-10/h3-6,12-13H,7-9H2,1-2H3,(H,18,20)/t12-,13-/m0/s1.
What are the key properties of (8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 322.40 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-8-[(4-fluorophenyl)methylsulfanyl]-3,3-dimethyl-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 11866064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).