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

C16H20N2O4S — CID 165420670

IUPAC(3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H20N2O4S/c1-11-15(19)17-9-3-4-14(17)16(20)18(11)10-12-5-7-13(8-6-12)23(2,21)22/h5-8,11,14H,3-4,9-10H2,1-2H3/t11-,14+/m0/s1
InChIKeyNVSDFUWYOJANSN-SMDDNHRTSA-N
MW336.41 g/mol
LogP0.81
Rot. Bonds3

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

(3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 165420670) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID165420670
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H20N2O4S/c1-11-15(19)17-9-3-4-14(17)16(20)18(11)10-12-5-7-13(8-6-12)23(2,21)22/h5-8,11,14H,3-4,9-10H2,1-2H3/t11-,14+/m0/s1
InChIKeyNVSDFUWYOJANSN-SMDDNHRTSA-N
XLogP0.81
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 165420670) is (3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is NVSDFUWYOJANSN-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11-15(19)17-9-3-4-14(17)16(20)18(11)10-12-5-7-13(8-6-12)23(2,21)22/h5-8,11,14H,3-4,9-10H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of (3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 336.41 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 165420670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).