(3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C16H19FN2O2 — CID 165426497

IUPAC(3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1ccc(F)cc1CN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1C
InChIInChI=1S/C16H19FN2O2/c1-10-5-6-13(17)8-12(10)9-19-11(2)15(20)18-7-3-4-14(18)16(19)21/h5-6,8,11,14H,3-4,7,9H2,1-2H3/t11-,14+/m0/s1
InChIKeyLVULWDDSECHNGT-SMDDNHRTSA-N
MW290.34 g/mol
LogP1.86
Rot. Bonds2

About (3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 165426497) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is (3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID165426497
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name(3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1ccc(F)cc1CN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1C
InChIInChI=1S/C16H19FN2O2/c1-10-5-6-13(17)8-12(10)9-19-11(2)15(20)18-7-3-4-14(18)16(19)21/h5-6,8,11,14H,3-4,7,9H2,1-2H3/t11-,14+/m0/s1
InChIKeyLVULWDDSECHNGT-SMDDNHRTSA-N
XLogP1.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 165426497) is (3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is Cc1ccc(F)cc1CN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1C.
What is the InChIKey of (3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is LVULWDDSECHNGT-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-10-5-6-13(17)8-12(10)9-19-11(2)15(20)18-7-3-4-14(18)16(19)21/h5-6,8,11,14H,3-4,7,9H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of (3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 290.34 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 165426497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).