6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate

C14H18N2O4 — CID 71433196

IUPAC6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
SMILESCOC(=O)c1cnc2c(c1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H18N2O4/c1-14(2,3)20-13(18)16-7-10-5-9(12(17)19-4)6-15-11(10)8-16/h5-6H,7-8H2,1-4H3
InChIKeyLLEZOBLLXJZXSR-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.12
Rot. Bonds1

About 6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate

6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate (PubChem CID 71433196) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
PubChem CID71433196
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
SMILESCOC(=O)c1cnc2c(c1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H18N2O4/c1-14(2,3)20-13(18)16-7-10-5-9(12(17)19-4)6-15-11(10)8-16/h5-6H,7-8H2,1-4H3
InChIKeyLLEZOBLLXJZXSR-UHFFFAOYSA-N
XLogP2.12
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-O-tert-butyl 3-O-methyl 6,8-dihydro-5H-1,7-naphthyridine-3,7-dicarboxylate
CID 53446461
tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 159373493
tert-butyl 3-nitro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 25260226
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 3-(methoxymethylcarbamoyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 170992073
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 67401100
tert-butyl 4-(5-methoxycarbonyl-3-trimethylsilyl-2-pyridinyl)piperazine-1-carboxylate
CID 70861209
methyl 6-amino-5-[(3R)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate
CID 118868316
tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 168692884
tert-butyl 3-(2,6-dioxopiperidin-3-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 146573386
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate (CID 71433196) is 6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate is COC(=O)c1cnc2c(c1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate?
The InChIKey is LLEZOBLLXJZXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2,3)20-13(18)16-7-10-5-9(12(17)19-4)6-15-11(10)8-16/h5-6H,7-8H2,1-4H3.
What are the key properties of 6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate?
6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate has a molecular weight of 278.31 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 71433196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).