(3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate

C15H22F3N2O5- — CID 152762065

IUPAC(3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@](O)(C(F)(F)F)CN2C[C@@]1(C)C(=O)[O-]
InChIInChI=1S/C15H23F3N2O5/c1-12(2,3)25-11(23)20-6-9-5-14(24,15(16,17)18)8-19(9)7-13(20,4)10(21)22/h9,24H,5-8H2,1-4H3,(H,21,22)/p-1/t9-,13+,14-/m1/s1
InChIKeyUGJDTDODGIFQQM-BIGNPOOSSA-M
MW367.34 g/mol
LogP0.11
Rot. Bonds1

About (3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate

(3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate (PubChem CID 152762065) has the molecular formula C15H22F3N2O5- and a molecular weight of 367.34 g/mol. Its IUPAC name is (3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Name(3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate
PubChem CID152762065
Molecular FormulaC15H22F3N2O5-
Molecular Weight367.34 g/mol
Exact Mass367.15
IUPAC Name(3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@](O)(C(F)(F)F)CN2C[C@@]1(C)C(=O)[O-]
InChIInChI=1S/C15H23F3N2O5/c1-12(2,3)25-11(23)20-6-9-5-14(24,15(16,17)18)8-19(9)7-13(20,4)10(21)22/h9,24H,5-8H2,1-4H3,(H,21,22)/p-1/t9-,13+,14-/m1/s1
InChIKeyUGJDTDODGIFQQM-BIGNPOOSSA-M
XLogP0.11
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate?
The IUPAC name of (3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate (CID 152762065) is (3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate.
What is the SMILES notation for (3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate?
The canonical SMILES for (3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@](O)(C(F)(F)F)CN2C[C@@]1(C)C(=O)[O-].
What is the InChIKey of (3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate?
The InChIKey is UGJDTDODGIFQQM-BIGNPOOSSA-M. The full InChI is InChI=1S/C15H23F3N2O5/c1-12(2,3)25-11(23)20-6-9-5-14(24,15(16,17)18)8-19(9)7-13(20,4)10(21)22/h9,24H,5-8H2,1-4H3,(H,21,22)/p-1/t9-,13+,14-/m1/s1.
What are the key properties of (3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate?
(3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate has a molecular weight of 367.34 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate is sourced from PubChem (CID 152762065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).