(2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate

C17H20N2O6 — CID 171393354

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H20N2O6/c1-17(2,3)24-16(23)18(4)12-7-5-11(6-8-12)15(22)25-19-13(20)9-10-14(19)21/h5-8H,9-10H2,1-4H3
InChIKeyBIDLDGDHAMNMPW-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.28
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (PubChem CID 171393354) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
PubChem CID171393354
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H20N2O6/c1-17(2,3)24-16(23)18(4)12-7-5-11(6-8-12)15(22)25-19-13(20)9-10-14(19)21/h5-8H,9-10H2,1-4H3
InChIKeyBIDLDGDHAMNMPW-UHFFFAOYSA-N
XLogP2.28
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-but-1-en-2-ylphenyl)-N-methylcarbamate
CID 145420366
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67774991
(2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
CID 101365276
tert-butyl N-(4-formylphenyl)-N-methylcarbamate
CID 58592072
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate
CID 129054191
(2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid
CID 158084987
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]acetic acid
CID 10730397
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate
CID 162170884

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (CID 171393354) is (2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is CN(C(=O)OC(C)(C)C)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The InChIKey is BIDLDGDHAMNMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-17(2,3)24-16(23)18(4)12-7-5-11(6-8-12)15(22)25-19-13(20)9-10-14(19)21/h5-8H,9-10H2,1-4H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate has a molecular weight of 348.36 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is sourced from PubChem (CID 171393354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).