2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid

C12H16N2O4 — CID 95003245

IUPAC2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid
SMILESCC(C)C(=O)C1=C2NCCN2C(=O)[C@@H]1CC(=O)O
InChIInChI=1S/C12H16N2O4/c1-6(2)10(17)9-7(5-8(15)16)12(18)14-4-3-13-11(9)14/h6-7,13H,3-5H2,1-2H3,(H,15,16)/t7-/m1/s1
InChIKeyJWLNFILBCBJXCS-SSDOTTSWSA-N
MW252.27 g/mol
LogP-0.04
Rot. Bonds4

About 2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid

2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid (PubChem CID 95003245) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid
PubChem CID95003245
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid
SMILESCC(C)C(=O)C1=C2NCCN2C(=O)[C@@H]1CC(=O)O
InChIInChI=1S/C12H16N2O4/c1-6(2)10(17)9-7(5-8(15)16)12(18)14-4-3-13-11(9)14/h6-7,13H,3-5H2,1-2H3,(H,15,16)/t7-/m1/s1
InChIKeyJWLNFILBCBJXCS-SSDOTTSWSA-N
XLogP-0.04
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid?
The IUPAC name of 2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid (CID 95003245) is 2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid.
What is the SMILES notation for 2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid?
The canonical SMILES for 2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid is CC(C)C(=O)C1=C2NCCN2C(=O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid?
The InChIKey is JWLNFILBCBJXCS-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-6(2)10(17)9-7(5-8(15)16)12(18)14-4-3-13-11(9)14/h6-7,13H,3-5H2,1-2H3,(H,15,16)/t7-/m1/s1.
What are the key properties of 2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid?
2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid has a molecular weight of 252.27 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid is sourced from PubChem (CID 95003245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).