(2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C18H22N2O7 — CID 167361364

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCCOc1cc(NC(=O)OC(C)(C)C)ccc1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H22N2O7/c1-5-25-13-10-11(19-17(24)26-18(2,3)4)6-7-12(13)16(23)27-20-14(21)8-9-15(20)22/h6-7,10H,5,8-9H2,1-4H3,(H,19,24)
InChIKeyQVNDKISUUXIJTM-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.65
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

(2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 167361364) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID167361364
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCCOc1cc(NC(=O)OC(C)(C)C)ccc1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H22N2O7/c1-5-25-13-10-11(19-17(24)26-18(2,3)4)6-7-12(13)16(23)27-20-14(21)8-9-15(20)22/h6-7,10H,5,8-9H2,1-4H3,(H,19,24)
InChIKeyQVNDKISUUXIJTM-UHFFFAOYSA-N
XLogP2.65
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 166872941
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 15817683
tert-butyl N-[3-(aminomethyl)-4-ethoxyphenyl]carbamate
CID 63755474
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
tert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 142691439
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate
CID 167361533
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 165440698
ethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate
CID 175179844
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 167361364) is (2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CCOc1cc(NC(=O)OC(C)(C)C)ccc1C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is QVNDKISUUXIJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-5-25-13-10-11(19-17(24)26-18(2,3)4)6-7-12(13)16(23)27-20-14(21)8-9-15(20)22/h6-7,10H,5,8-9H2,1-4H3,(H,19,24).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
(2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 378.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 167361364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).