(1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid

C20H28N2O3 — CID 129185193

IUPAC(1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
SMILESCc1cccc([C@@]2(C(C)(C)C)[C@@H]3CCC(=O)N3CCN2C(=O)O)c1C
InChIInChI=1S/C20H28N2O3/c1-13-7-6-8-15(14(13)2)20(19(3,4)5)16-9-10-17(23)21(16)11-12-22(20)18(24)25/h6-8,16H,9-12H2,1-5H3,(H,24,25)/t16-,20-/m0/s1
InChIKeyYDQFMGCGVAYATD-JXFKEZNVSA-N
MW344.46 g/mol
LogP3.53
Rot. Bonds1

About (1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid

(1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 129185193) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name(1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
PubChem CID129185193
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
SMILESCc1cccc([C@@]2(C(C)(C)C)[C@@H]3CCC(=O)N3CCN2C(=O)O)c1C
InChIInChI=1S/C20H28N2O3/c1-13-7-6-8-15(14(13)2)20(19(3,4)5)16-9-10-17(23)21(16)11-12-22(20)18(24)25/h6-8,16H,9-12H2,1-5H3,(H,24,25)/t16-,20-/m0/s1
InChIKeyYDQFMGCGVAYATD-JXFKEZNVSA-N
XLogP3.53
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The IUPAC name of (1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (CID 129185193) is (1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for (1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The canonical SMILES for (1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid is Cc1cccc([C@@]2(C(C)(C)C)[C@@H]3CCC(=O)N3CCN2C(=O)O)c1C.
What is the InChIKey of (1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The InChIKey is YDQFMGCGVAYATD-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13-7-6-8-15(14(13)2)20(19(3,4)5)16-9-10-17(23)21(16)11-12-22(20)18(24)25/h6-8,16H,9-12H2,1-5H3,(H,24,25)/t16-,20-/m0/s1.
What are the key properties of (1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
(1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 344.46 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 129185193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).