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

C16H28N2O5 — CID 66972962

IUPAC(3S,7R,8aR)-7-ethoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCCO[C@@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)CN2C1
InChIInChI=1S/C16H28N2O5/c1-6-22-12-7-11-8-18(14(21)23-15(2,3)4)16(5,13(19)20)10-17(11)9-12/h11-12H,6-10H2,1-5H3,(H,19,20)/t11-,12-,16+/m1/s1
InChIKeyPZDIQHPNCAGFNE-HSMVNMDESA-N
MW328.41 g/mol
LogP1.56
Rot. Bonds3

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

(3S,7R,8aR)-7-ethoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid (PubChem CID 66972962) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3S,7R,8aR)-7-ethoxy-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,7R,8aR)-7-ethoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
PubChem CID66972962
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name(3S,7R,8aR)-7-ethoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCCO[C@@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)CN2C1
InChIInChI=1S/C16H28N2O5/c1-6-22-12-7-11-8-18(14(21)23-15(2,3)4)16(5,13(19)20)10-17(11)9-12/h11-12H,6-10H2,1-5H3,(H,19,20)/t11-,12-,16+/m1/s1
InChIKeyPZDIQHPNCAGFNE-HSMVNMDESA-N
XLogP1.56
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,7R,8aR)-7-ethoxy-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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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aR)-7-ethoxy-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,7R,8aR)-7-ethoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid (CID 66972962) is (3S,7R,8aR)-7-ethoxy-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,7R,8aR)-7-ethoxy-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,7R,8aR)-7-ethoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid is CCO[C@@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)CN2C1.
What is the InChIKey of (3S,7R,8aR)-7-ethoxy-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 PZDIQHPNCAGFNE-HSMVNMDESA-N. The full InChI is InChI=1S/C16H28N2O5/c1-6-22-12-7-11-8-18(14(21)23-15(2,3)4)16(5,13(19)20)10-17(11)9-12/h11-12H,6-10H2,1-5H3,(H,19,20)/t11-,12-,16+/m1/s1.
What are the key properties of (3S,7R,8aR)-7-ethoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid?
(3S,7R,8aR)-7-ethoxy-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 328.41 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aR)-7-ethoxy-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 66972962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).