methyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate

C16H15N3O5 — CID 124881965

IUPACmethyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate
SMILESC#CC[C@H]1NC(=O)N(CC(=O)Nc2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C16H15N3O5/c1-3-4-12-14(21)19(16(23)18-12)9-13(20)17-11-7-5-10(6-8-11)15(22)24-2/h1,5-8,12H,4,9H2,2H3,(H,17,20)(H,18,23)/t12-/m1/s1
InChIKeyRYHBRKALJUAMHP-GFCCVEGCSA-N
MW329.31 g/mol
LogP0.36
Rot. Bonds5

About methyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate (PubChem CID 124881965) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate
PubChem CID124881965
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Namemethyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate
SMILESC#CC[C@H]1NC(=O)N(CC(=O)Nc2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C16H15N3O5/c1-3-4-12-14(21)19(16(23)18-12)9-13(20)17-11-7-5-10(6-8-11)15(22)24-2/h1,5-8,12H,4,9H2,2H3,(H,17,20)(H,18,23)/t12-/m1/s1
InChIKeyRYHBRKALJUAMHP-GFCCVEGCSA-N
XLogP0.36
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2,6-dimethylphenyl)-2-(2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl)acetamide
CID 119040548
methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate
CID 124888292
4-[[2-(2,5-dioxo-4-propylimidazolidin-1-yl)acetyl]amino]-N-methylbenzamide
CID 24608267
butyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 55305807
methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate
CID 24534137
N-(4-ethylphenyl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4877686
N,N-dimethyl-4-[[2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzamide
CID 24605915
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
2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 2598211
methyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]benzoate
CID 7240794
methyl 4-[[2-[(4S)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 7619230

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate (CID 124881965) is methyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate is C#CC[C@H]1NC(=O)N(CC(=O)Nc2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is RYHBRKALJUAMHP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-3-4-12-14(21)19(16(23)18-12)9-13(20)17-11-7-5-10(6-8-11)15(22)24-2/h1,5-8,12H,4,9H2,2H3,(H,17,20)(H,18,23)/t12-/m1/s1.
What are the key properties of methyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 329.31 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 124881965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).