(3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C15H17ClN2O3 — CID 169042754

IUPAC(3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCO[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1
InChIInChI=1S/C15H17ClN2O3/c1-21-11-7-13-14(19)17-12(15(20)18(13)8-11)6-9-2-4-10(16)5-3-9/h2-5,11-13H,6-8H2,1H3,(H,17,19)/t11-,12+,13+/m1/s1
InChIKeyMXKAFFUMMZACKS-AGIUHOORSA-N
MW308.76 g/mol
LogP1.00
Rot. Bonds3

About (3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 169042754) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is (3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID169042754
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name(3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCO[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1
InChIInChI=1S/C15H17ClN2O3/c1-21-11-7-13-14(19)17-12(15(20)18(13)8-11)6-9-2-4-10(16)5-3-9/h2-5,11-13H,6-8H2,1H3,(H,17,19)/t11-,12+,13+/m1/s1
InChIKeyMXKAFFUMMZACKS-AGIUHOORSA-N
XLogP1.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 169042754) is (3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CO[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1.
What is the InChIKey of (3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is MXKAFFUMMZACKS-AGIUHOORSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-21-11-7-13-14(19)17-12(15(20)18(13)8-11)6-9-2-4-10(16)5-3-9/h2-5,11-13H,6-8H2,1H3,(H,17,19)/t11-,12+,13+/m1/s1.
What are the key properties of (3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 308.76 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 169042754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).