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

C16H20ClN3O3 — CID 56857464

IUPAC(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(Cl)cc3)CN2C1=O
InChIInChI=1S/C16H20ClN3O3/c1-9(21)14-16(23)20-8-12(6-13(20)15(22)19-14)18-7-10-2-4-11(17)5-3-10/h2-5,9,12-14,18,21H,6-8H2,1H3,(H,19,22)/t9-,12+,13+,14+/m1/s1
InChIKeyYVSJWDAISXDFHC-HYNSBDGHSA-N
MW337.81 g/mol
LogP0.28
Rot. Bonds4

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

(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56857464) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56857464
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(Cl)cc3)CN2C1=O
InChIInChI=1S/C16H20ClN3O3/c1-9(21)14-16(23)20-8-12(6-13(20)15(22)19-14)18-7-10-2-4-11(17)5-3-10/h2-5,9,12-14,18,21H,6-8H2,1H3,(H,19,22)/t9-,12+,13+,14+/m1/s1
InChIKeyYVSJWDAISXDFHC-HYNSBDGHSA-N
XLogP0.28
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-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,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56857464) is (3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(Cl)cc3)CN2C1=O.
What is the InChIKey of (3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is YVSJWDAISXDFHC-HYNSBDGHSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-9(21)14-16(23)20-8-12(6-13(20)15(22)19-14)18-7-10-2-4-11(17)5-3-10/h2-5,9,12-14,18,21H,6-8H2,1H3,(H,19,22)/t9-,12+,13+,14+/m1/s1.
What are the key properties of (3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 337.81 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56857464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).