tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate

C17H19N3O4 — CID 154766005

IUPACtert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cccc(NC(=O)c3cocn3)c2C1
InChIInChI=1S/C17H19N3O4/c1-17(2,3)24-16(22)20-7-11-5-4-6-13(12(11)8-20)19-15(21)14-9-23-10-18-14/h4-6,9-10H,7-8H2,1-3H3,(H,19,21)
InChIKeyQGAGTWYYXBRFAV-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 154766005) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
PubChem CID154766005
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Nametert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cccc(NC(=O)c3cocn3)c2C1
InChIInChI=1S/C17H19N3O4/c1-17(2,3)24-16(22)20-7-11-5-4-6-13(12(11)8-20)19-15(21)14-9-23-10-18-14/h4-6,9-10H,7-8H2,1-3H3,(H,19,21)
InChIKeyQGAGTWYYXBRFAV-UHFFFAOYSA-N
XLogP3.18
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3,4-dihydro-2H-pyran-6-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 126834665
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate
CID 174916758
tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate
CID 177221301
tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 130430942
tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 172876025
tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578725
tert-butyl 8-(3-methylbutan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255122
tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate
CID 90295644
tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 139573584
tert-butyl 5-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58064572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate (CID 154766005) is tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cccc(NC(=O)c3cocn3)c2C1.
What is the InChIKey of tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is QGAGTWYYXBRFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-17(2,3)24-16(22)20-7-11-5-4-6-13(12(11)8-20)19-15(21)14-9-23-10-18-14/h4-6,9-10H,7-8H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 154766005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).