3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate

C18H21NO6 — CID 57098739

IUPAC3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate
SMILESCC1=CC(=O)N(CCCOC(=O)OOC(C)(C)c2ccccc2)C1=O
InChIInChI=1S/C18H21NO6/c1-13-12-15(20)19(16(13)21)10-7-11-23-17(22)24-25-18(2,3)14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11H2,1-3H3
InChIKeyVYXBOSDXBVHPKM-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.71
Rot. Bonds7

About 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate

3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate (PubChem CID 57098739) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate.

Molecular Properties

Compound Name3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate
PubChem CID57098739
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate
SMILESCC1=CC(=O)N(CCCOC(=O)OOC(C)(C)c2ccccc2)C1=O
InChIInChI=1S/C18H21NO6/c1-13-12-15(20)19(16(13)21)10-7-11-23-17(22)24-25-18(2,3)14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11H2,1-3H3
InChIKeyVYXBOSDXBVHPKM-UHFFFAOYSA-N
XLogP2.71
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate
CID 154448019
4-(3-methyl-2,5-dioxopyrrol-1-yl)butanamide
CID 60864499
1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione
CID 153371752
bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc
CID 162224354
3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione
CID 67882651
6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine
CID 67842870
3-methyl-1-[3-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]phenyl]pyrrole-2,5-dione
CID 56988423
2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 66171632
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-2-phenylpropanoate
CID 7984738
3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid
CID 67514110
1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione
CID 57198051
2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate
CID 139692779

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate?
The IUPAC name of 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate (CID 57098739) is 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate.
What is the SMILES notation for 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate?
The canonical SMILES for 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate is CC1=CC(=O)N(CCCOC(=O)OOC(C)(C)c2ccccc2)C1=O.
What is the InChIKey of 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate?
The InChIKey is VYXBOSDXBVHPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-13-12-15(20)19(16(13)21)10-7-11-23-17(22)24-25-18(2,3)14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11H2,1-3H3.
What are the key properties of 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate?
3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate has a molecular weight of 347.37 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate is sourced from PubChem (CID 57098739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).