2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid

C16H16N2O4 — CID 124528367

IUPAC2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid
SMILESCc1ccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)O)cc1
InChIInChI=1S/C16H16N2O4/c1-9-2-4-10(5-3-9)14(21)13-11(8-12(19)20)16(22)18-7-6-17-15(13)18/h2-5,11,17H,6-8H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyOPBYMOYJRJVMDW-NSHDSACASA-N
MW300.31 g/mol
LogP0.93
Rot. Bonds4

About 2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid

2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid (PubChem CID 124528367) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid
PubChem CID124528367
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid
SMILESCc1ccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)O)cc1
InChIInChI=1S/C16H16N2O4/c1-9-2-4-10(5-3-9)14(21)13-11(8-12(19)20)16(22)18-7-6-17-15(13)18/h2-5,11,17H,6-8H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyOPBYMOYJRJVMDW-NSHDSACASA-N
XLogP0.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid
CID 124528366
2-[(6R)-7-(2-methylpropanoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid
CID 95003245
2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid
CID 124519159
2-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 115039420
17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
CID 71544989
2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid
CID 659171
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
(5,7-diphenyl-1,2,3,7-tetrahydroimidazo[1,2-a]pyridin-8-yl)-phenylmethanone
CID 15850043
ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate
CID 10712873
2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid
CID 124528438
(4-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-7-yl]methanone
CID 175690563
methane;1-(4-methylphenyl)imidazolidin-2-one
CID 143511114

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid?
The IUPAC name of 2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid (CID 124528367) is 2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid?
The canonical SMILES for 2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid is Cc1ccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid?
The InChIKey is OPBYMOYJRJVMDW-NSHDSACASA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9-2-4-10(5-3-9)14(21)13-11(8-12(19)20)16(22)18-7-6-17-15(13)18/h2-5,11,17H,6-8H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid?
2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid has a molecular weight of 300.31 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid is sourced from PubChem (CID 124528367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).