(3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid

C14H24N2O4 — CID 66972982

IUPAC(3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCCN2C[C@@]1(C)C(=O)O
InChIInChI=1S/C14H24N2O4/c1-13(2,3)20-12(19)16-8-10-6-5-7-15(10)9-14(16,4)11(17)18/h10H,5-9H2,1-4H3,(H,17,18)/t10-,14-/m0/s1
InChIKeyXJRYNPUZSYHNDH-HZMBPMFUSA-N
MW284.36 g/mol
LogP1.54
Rot. Bonds1

About (3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid

(3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid (PubChem CID 66972982) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is (3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
PubChem CID66972982
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name(3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCCN2C[C@@]1(C)C(=O)O
InChIInChI=1S/C14H24N2O4/c1-13(2,3)20-12(19)16-8-10-6-5-7-15(10)9-14(16,4)11(17)18/h10H,5-9H2,1-4H3,(H,17,18)/t10-,14-/m0/s1
InChIKeyXJRYNPUZSYHNDH-HZMBPMFUSA-N
XLogP1.54
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid with MolForge

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Related Compounds

4-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324599
4-(methoxymethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123649695
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42614787
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 27281688
(2S,4R)-4-aminooxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90726788
tert-butyl 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 63788851
(2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66970873
(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 125425287
(2S,4S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yloxypyrrolidine-2-carboxylic acid
CID 125425253
tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate
CID 86317604
tert-butyl (3S)-3-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 129353870
3-ethenyl-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 155270854

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The IUPAC name of (3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid (CID 66972982) is (3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for (3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The canonical SMILES for (3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H]2CCCN2C[C@@]1(C)C(=O)O.
What is the InChIKey of (3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The InChIKey is XJRYNPUZSYHNDH-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-13(2,3)20-12(19)16-8-10-6-5-7-15(10)9-14(16,4)11(17)18/h10H,5-9H2,1-4H3,(H,17,18)/t10-,14-/m0/s1.
What are the key properties of (3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid?
(3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 66972982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).