(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-carboxylic acid

C15H23F3N2O5 — CID 66972499

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-carboxylic acid
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)/t9-,13+,14-/m1/s1
InChIKeyUGJDTDODGIFQQM-BIGNPOOSSA-N
MW368.35 g/mol
LogP1.45
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-carboxylic acid

(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-carboxylic acid (PubChem CID 66972499) has the molecular formula C15H23F3N2O5 and a molecular weight of 368.35 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-carboxylic acid.

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-carboxylic acid
PubChem CID66972499
Molecular FormulaC15H23F3N2O5
Molecular Weight368.35 g/mol
Exact Mass368.16
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-carboxylic acid
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)/t9-,13+,14-/m1/s1
InChIKeyUGJDTDODGIFQQM-BIGNPOOSSA-N
XLogP1.45
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-carboxylic acid?
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-carboxylic acid (CID 66972499) 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-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid 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-carboxylic acid?
The InChIKey is UGJDTDODGIFQQM-BIGNPOOSSA-N. 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)/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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 368.35 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 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-carboxylic acid is sourced from PubChem (CID 66972499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).