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

C20H20BrN3O4 — CID 130196459

IUPACtert-butyl (1R)-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)ccc2[C@@H]1Cn1oc(=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/t17-/m0/s1
InChIKeyMNVVKOFOKLRKNV-KRWDZBQOSA-N
MW446.30 g/mol
LogP4.24
Rot. Bonds2

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

tert-butyl (1R)-5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 130196459) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is tert-butyl (1R)-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 (1R)-5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID130196459
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Nametert-butyl (1R)-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)ccc2[C@@H]1Cn1oc(=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/t17-/m0/s1
InChIKeyMNVVKOFOKLRKNV-KRWDZBQOSA-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

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

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Launch Full Analysis

Related Compounds

tert-butyl 5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 130196539
tert-butyl (1R)-6-bromo-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-6-bromo-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158189076
tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129280315
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155895410
tert-butyl 1-(aminomethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 171786791
tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate
CID 145332122
tert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate
CID 155425802
tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
CID 175968732
tert-butyl 1-(cyclopropylmethyl)-2-oxoimidazo[4,5-c]pyridine-3-carboxylate
CID 18334928
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 159301307

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-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 (1R)-5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate (CID 130196459) is tert-butyl (1R)-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 (1R)-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 (1R)-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)ccc2[C@@H]1Cn1oc(=O)c2ccncc21.
What is the InChIKey of tert-butyl (1R)-5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is MNVVKOFOKLRKNV-KRWDZBQOSA-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/t17-/m0/s1.
What are the key properties of tert-butyl (1R)-5-bromo-1-[(3-oxo-[1,2]oxazolo[3,4-c]pyridin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl (1R)-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 (1R)-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 130196459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).