[(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate

C15H18N2O3 — CID 155952439

IUPAC[(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H]2C[C@H]3CN(C)C(=O)N3C2)c1
InChIInChI=1S/C15H18N2O3/c1-10-4-3-5-11(6-10)14(18)20-13-7-12-8-16(2)15(19)17(12)9-13/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyAOENWUORTSDWOB-QWHCGFSZSA-N
MW274.32 g/mol
LogP1.66
Rot. Bonds2

About [(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate

[(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate (PubChem CID 155952439) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is [(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate
PubChem CID155952439
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name[(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H]2C[C@H]3CN(C)C(=O)N3C2)c1
InChIInChI=1S/C15H18N2O3/c1-10-4-3-5-11(6-10)14(18)20-13-7-12-8-16(2)15(19)17(12)9-13/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyAOENWUORTSDWOB-QWHCGFSZSA-N
XLogP1.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate?
The IUPAC name of [(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate (CID 155952439) is [(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate.
What is the SMILES notation for [(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate?
The canonical SMILES for [(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate is Cc1cccc(C(=O)O[C@@H]2C[C@H]3CN(C)C(=O)N3C2)c1.
What is the InChIKey of [(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate?
The InChIKey is AOENWUORTSDWOB-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-4-3-5-11(6-10)14(18)20-13-7-12-8-16(2)15(19)17(12)9-13/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of [(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate?
[(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate has a molecular weight of 274.32 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate is sourced from PubChem (CID 155952439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).