tert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate

C20H20BrN3O4 — CID 130196539

IUPACtert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C1Cn1oc(=O)c2ccncc21
InChIInChI=1S/C20H20BrN3O4/c1-20(2,3)27-19(26)23-10-12-8-13(21)4-5-14(12)17(23)11-24-16-9-22-7-6-15(16)18(25)28-24/h4-9,17H,10-11H2,1-3H3
InChIKeyMNVVKOFOKLRKNV-UHFFFAOYSA-N
MW446.30 g/mol
LogP4.24
Rot. Bonds2

About tert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 130196539) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is tert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID130196539
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Nametert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C1Cn1oc(=O)c2ccncc21
InChIInChI=1S/C20H20BrN3O4/c1-20(2,3)27-19(26)23-10-12-8-13(21)4-5-14(12)17(23)11-24-16-9-22-7-6-15(16)18(25)28-24/h4-9,17H,10-11H2,1-3H3
InChIKeyMNVVKOFOKLRKNV-UHFFFAOYSA-N
XLogP4.24
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate (CID 130196539) is tert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C1Cn1oc(=O)c2ccncc21.
What is the InChIKey of tert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is MNVVKOFOKLRKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-20(2,3)27-19(26)23-10-12-8-13(21)4-5-14(12)17(23)11-24-16-9-22-7-6-15(16)18(25)28-24/h4-9,17H,10-11H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 446.30 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 130196539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).