7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid

C10H18N2O4 — CID 123311313

IUPAC7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCOC1(OC)CC2CNC(C(=O)O)CN2C1
InChIInChI=1S/C10H18N2O4/c1-15-10(16-2)3-7-4-11-8(9(13)14)5-12(7)6-10/h7-8,11H,3-6H2,1-2H3,(H,13,14)
InChIKeyVXIYZIDIOGNEHH-UHFFFAOYSA-N
MW230.26 g/mol
LogP-0.89
Rot. Bonds3

About 7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid

7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid (PubChem CID 123311313) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
PubChem CID123311313
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCOC1(OC)CC2CNC(C(=O)O)CN2C1
InChIInChI=1S/C10H18N2O4/c1-15-10(16-2)3-7-4-11-8(9(13)14)5-12(7)6-10/h7-8,11H,3-6H2,1-2H3,(H,13,14)
InChIKeyVXIYZIDIOGNEHH-UHFFFAOYSA-N
XLogP-0.89
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The IUPAC name of 7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid (CID 123311313) is 7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for 7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The canonical SMILES for 7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid is COC1(OC)CC2CNC(C(=O)O)CN2C1.
What is the InChIKey of 7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The InChIKey is VXIYZIDIOGNEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-15-10(16-2)3-7-4-11-8(9(13)14)5-12(7)6-10/h7-8,11H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid?
7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid has a molecular weight of 230.26 g/mol, XLogP of -0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethoxy-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 123311313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).