(3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid

C14H22N2O5 — CID 66973316

IUPAC(3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(=O)CN2C[C@@]1(C)C(=O)O
InChIInChI=1S/C14H22N2O5/c1-13(2,3)21-12(20)16-6-9-5-10(17)7-15(9)8-14(16,4)11(18)19/h9H,5-8H2,1-4H3,(H,18,19)/t9-,14+/m1/s1
InChIKeyZSFLJRIYUBULES-OTYXRUKQSA-N
MW298.34 g/mol
LogP0.72
Rot. Bonds1

About (3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid

(3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid (PubChem CID 66973316) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
PubChem CID66973316
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name(3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(=O)CN2C[C@@]1(C)C(=O)O
InChIInChI=1S/C14H22N2O5/c1-13(2,3)21-12(20)16-6-9-5-10(17)7-15(9)8-14(16,4)11(18)19/h9H,5-8H2,1-4H3,(H,18,19)/t9-,14+/m1/s1
InChIKeyZSFLJRIYUBULES-OTYXRUKQSA-N
XLogP0.72
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The IUPAC name of (3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid (CID 66973316) is (3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for (3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The canonical SMILES for (3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H]2CC(=O)CN2C[C@@]1(C)C(=O)O.
What is the InChIKey of (3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The InChIKey is ZSFLJRIYUBULES-OTYXRUKQSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-13(2,3)21-12(20)16-6-9-5-10(17)7-15(9)8-14(16,4)11(18)19/h9H,5-8H2,1-4H3,(H,18,19)/t9-,14+/m1/s1.
What are the key properties of (3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid?
(3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 66973316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).