tert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate

C20H28N2O5 — CID 168993651

IUPACtert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)C(C)(C)N(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C20H28N2O5/c1-18(2,3)26-16(24)21-12-9-10-13-14(11-12)20(7,8)22(15(13)23)17(25)27-19(4,5)6/h9-11H,1-8H3,(H,21,24)
InChIKeyYOLLNCRVHJZJTP-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.66
Rot. Bonds1

About tert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate

tert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate (PubChem CID 168993651) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate
PubChem CID168993651
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)C(C)(C)N(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C20H28N2O5/c1-18(2,3)26-16(24)21-12-9-10-13-14(11-12)20(7,8)22(15(13)23)17(25)27-19(4,5)6/h9-11H,1-8H3,(H,21,24)
InChIKeyYOLLNCRVHJZJTP-UHFFFAOYSA-N
XLogP4.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3H-indole-1-carboxylate
CID 153489870
tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate
CID 153378805
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-(1-methyl-2-oxo-4-pyridinyl)carbamate
CID 91971207
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate
CID 67369231
CID 164562081
CID 164562081
CID 89343499
CID 89343499
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate (CID 168993651) is tert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate is CC(C)(C)OC(=O)Nc1ccc2c(c1)C(C)(C)N(C(=O)OC(C)(C)C)C2=O.
What is the InChIKey of tert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate?
The InChIKey is YOLLNCRVHJZJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-18(2,3)26-16(24)21-12-9-10-13-14(11-12)20(7,8)22(15(13)23)17(25)27-19(4,5)6/h9-11H,1-8H3,(H,21,24).
What are the key properties of tert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate?
tert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate is sourced from PubChem (CID 168993651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).