tert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

C20H27N3O6 — CID 142691439

IUPACtert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)OC(C)(C)C)cc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C20H27N3O6/c1-19(2,3)28-17(26)21-12-9-13(22-18(27)29-20(4,5)6)11-14(10-12)23-15(24)7-8-16(23)25/h9-11H,7-8H2,1-6H3,(H,21,26)(H,22,27)
InChIKeyPUJGLTVHJGRBAP-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

tert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (PubChem CID 142691439) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is tert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
PubChem CID142691439
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Nametert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)OC(C)(C)C)cc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C20H27N3O6/c1-19(2,3)28-17(26)21-12-9-13(22-18(27)29-20(4,5)6)11-14(10-12)23-15(24)7-8-16(23)25/h9-11H,7-8H2,1-6H3,(H,21,26)(H,22,27)
InChIKeyPUJGLTVHJGRBAP-UHFFFAOYSA-N
XLogP4.03
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-(3,5-dinitrosophenyl)carbamate
CID 129228787
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-(5-methylfuran-3-yl)carbamate
CID 130056498
(2,5-dioxopyrrolidin-1-yl) 2-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 167361364
tert-butyl N-(7-methyl-2,3-dihydro-1H-indol-5-yl)carbamate
CID 117274564
4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid
CID 147264482
tert-butyl N-(3-hydroxy-5-methylphenyl)carbamate
CID 22033548
tert-butyl N-(4-amino-3,5-diiodophenyl)carbamate
CID 15273422
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (CID 142691439) is tert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(NC(=O)OC(C)(C)C)cc(N2C(=O)CCC2=O)c1.
What is the InChIKey of tert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The InChIKey is PUJGLTVHJGRBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-19(2,3)28-17(26)21-12-9-13(22-18(27)29-20(4,5)6)11-14(10-12)23-15(24)7-8-16(23)25/h9-11H,7-8H2,1-6H3,(H,21,26)(H,22,27).
What are the key properties of tert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
tert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate has a molecular weight of 405.45 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,5-dioxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 142691439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).