(7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride

C14H14ClF3N2O3 — CID 118719566

IUPAC(7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride
SMILESCl.O=C1NC(=O)[C@@H]2C[C@@H](O)CN2C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O3.ClH/c15-14(16,17)8-3-1-2-7(4-8)11-13(22)18-12(21)10-5-9(20)6-19(10)11;/h1-4,9-11,20H,5-6H2,(H,18,21,22);1H/t9-,10+,11?;/m1./s1
InChIKeyBLXVOPYDAIPJLQ-XVCVRPCXSA-N
MW350.72 g/mol
LogP1.26
Rot. Bonds1

About (7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride

(7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride (PubChem CID 118719566) has the molecular formula C14H14ClF3N2O3 and a molecular weight of 350.72 g/mol. Its IUPAC name is (7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride.

Molecular Properties

Compound Name(7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride
PubChem CID118719566
Molecular FormulaC14H14ClF3N2O3
Molecular Weight350.72 g/mol
Exact Mass350.06
IUPAC Name(7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride
SMILESCl.O=C1NC(=O)[C@@H]2C[C@@H](O)CN2C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O3.ClH/c15-14(16,17)8-3-1-2-7(4-8)11-13(22)18-12(21)10-5-9(20)6-19(10)11;/h1-4,9-11,20H,5-6H2,(H,18,21,22);1H/t9-,10+,11?;/m1./s1
InChIKeyBLXVOPYDAIPJLQ-XVCVRPCXSA-N
XLogP1.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.72
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride?
The IUPAC name of (7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride (CID 118719566) is (7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride.
What is the SMILES notation for (7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride?
The canonical SMILES for (7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride is Cl.O=C1NC(=O)[C@@H]2C[C@@H](O)CN2C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride?
The InChIKey is BLXVOPYDAIPJLQ-XVCVRPCXSA-N. The full InChI is InChI=1S/C14H13F3N2O3.ClH/c15-14(16,17)8-3-1-2-7(4-8)11-13(22)18-12(21)10-5-9(20)6-19(10)11;/h1-4,9-11,20H,5-6H2,(H,18,21,22);1H/t9-,10+,11?;/m1./s1.
What are the key properties of (7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride?
(7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride has a molecular weight of 350.72 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride is sourced from PubChem (CID 118719566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).