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

C15H26N2O4 — CID 66973117

IUPAC(3S,8aS)-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CN2CCC[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-5-15(12(18)19)10-16-8-6-7-11(16)9-17(15)13(20)21-14(2,3)4/h11H,5-10H2,1-4H3,(H,18,19)/t11-,15-/m0/s1
InChIKeyPSFQRSNCKZBXNP-NHYWBVRUSA-N
MW298.38 g/mol
LogP1.93
Rot. Bonds2

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

(3S,8aS)-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid (PubChem CID 66973117) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3S,8aS)-3-ethyl-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-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
PubChem CID66973117
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name(3S,8aS)-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CN2CCC[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-5-15(12(18)19)10-16-8-6-7-11(16)9-17(15)13(20)21-14(2,3)4/h11H,5-10H2,1-4H3,(H,18,19)/t11-,15-/m0/s1
InChIKeyPSFQRSNCKZBXNP-NHYWBVRUSA-N
XLogP1.93
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,8aS)-3-ethyl-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,8aS)-3-ethyl-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-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid (CID 66973117) is (3S,8aS)-3-ethyl-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-ethyl-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-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid is CC[C@@]1(C(=O)O)CN2CCC[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of (3S,8aS)-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The InChIKey is PSFQRSNCKZBXNP-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-5-15(12(18)19)10-16-8-6-7-11(16)9-17(15)13(20)21-14(2,3)4/h11H,5-10H2,1-4H3,(H,18,19)/t11-,15-/m0/s1.
What are the key properties of (3S,8aS)-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid?
(3S,8aS)-3-ethyl-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 298.38 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-ethyl-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 66973117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).