methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate

C16H17N3O5 — CID 24534137

IUPACmethyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)C3CCCN3C2=O)cc1
InChIInChI=1S/C16H17N3O5/c1-24-15(22)10-4-6-11(7-5-10)17-13(20)9-19-14(21)12-3-2-8-18(12)16(19)23/h4-7,12H,2-3,8-9H2,1H3,(H,17,20)
InChIKeyYAOJSTIGZDSMLM-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.84
Rot. Bonds4

About methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate

methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate (PubChem CID 24534137) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate
PubChem CID24534137
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Namemethyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)C3CCCN3C2=O)cc1
InChIInChI=1S/C16H17N3O5/c1-24-15(22)10-4-6-11(7-5-10)17-13(20)9-19-14(21)12-3-2-8-18(12)16(19)23/h4-7,12H,2-3,8-9H2,1H3,(H,17,20)
InChIKeyYAOJSTIGZDSMLM-UHFFFAOYSA-N
XLogP0.84
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide
CID 24534092
2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 27941827
2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 24534120
methyl 4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 9068811
2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 24534131
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 7800548
methyl 4-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 566860
2-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2-cyanophenyl)acetamide
CID 41103574
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 7442476
N-(4-chloro-2-methylphenyl)-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide
CID 24534157
methyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]benzoate
CID 7240794

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate (CID 24534137) is methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2C(=O)C3CCCN3C2=O)cc1.
What is the InChIKey of methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate?
The InChIKey is YAOJSTIGZDSMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-24-15(22)10-4-6-11(7-5-10)17-13(20)9-19-14(21)12-3-2-8-18(12)16(19)23/h4-7,12H,2-3,8-9H2,1H3,(H,17,20).
What are the key properties of methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate?
methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate has a molecular weight of 331.33 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 24534137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).