(8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid

C14H21N3O4 — CID 174157697

IUPAC(8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
SMILESCOCC12CC(N3C[C@@H]4CN(C(=O)O)CCN4C3=O)(C1)C2
InChIInChI=1S/C14H21N3O4/c1-21-9-13-6-14(7-13,8-13)17-5-10-4-15(12(19)20)2-3-16(10)11(17)18/h10H,2-9H2,1H3,(H,19,20)/t10-,13?,14?/m0/s1
InChIKeyRAFJGXCBLJKBRR-FNBIGBAISA-N
MW295.34 g/mol
LogP0.66
Rot. Bonds3

About (8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid

(8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid (PubChem CID 174157697) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
PubChem CID174157697
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
SMILESCOCC12CC(N3C[C@@H]4CN(C(=O)O)CCN4C3=O)(C1)C2
InChIInChI=1S/C14H21N3O4/c1-21-9-13-6-14(7-13,8-13)17-5-10-4-15(12(19)20)2-3-16(10)11(17)18/h10H,2-9H2,1H3,(H,19,20)/t10-,13?,14?/m0/s1
InChIKeyRAFJGXCBLJKBRR-FNBIGBAISA-N
XLogP0.66
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The IUPAC name of (8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid (CID 174157697) is (8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for (8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The canonical SMILES for (8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid is COCC12CC(N3C[C@@H]4CN(C(=O)O)CCN4C3=O)(C1)C2.
What is the InChIKey of (8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The InChIKey is RAFJGXCBLJKBRR-FNBIGBAISA-N. The full InChI is InChI=1S/C14H21N3O4/c1-21-9-13-6-14(7-13,8-13)17-5-10-4-15(12(19)20)2-3-16(10)11(17)18/h10H,2-9H2,1H3,(H,19,20)/t10-,13?,14?/m0/s1.
What are the key properties of (8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
(8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 174157697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).