4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate

C14H19BrN2O4 — CID 171922460

IUPAC4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate
SMILESCOC(=O)c1[nH]c2c(c1Br)N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C14H19BrN2O4/c1-14(2,3)21-13(19)17-7-5-6-8-11(17)9(15)10(16-8)12(18)20-4/h16H,5-7H2,1-4H3
InChIKeyHPJFBUMVPGPBMW-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.25
Rot. Bonds1

About 4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate

4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate (PubChem CID 171922460) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate
PubChem CID171922460
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate
SMILESCOC(=O)c1[nH]c2c(c1Br)N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C14H19BrN2O4/c1-14(2,3)21-13(19)17-7-5-6-8-11(17)9(15)10(16-8)12(18)20-4/h16H,5-7H2,1-4H3
InChIKeyHPJFBUMVPGPBMW-UHFFFAOYSA-N
XLogP3.25
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate with MolForge

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Related Compounds

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tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
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tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
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tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
tert-butyl 6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-4-carboxylate
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tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
CID 86276594
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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate (CID 171922460) is 4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate is COC(=O)c1[nH]c2c(c1Br)N(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of 4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate?
The InChIKey is HPJFBUMVPGPBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-14(2,3)21-13(19)17-7-5-6-8-11(17)9(15)10(16-8)12(18)20-4/h16H,5-7H2,1-4H3.
What are the key properties of 4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate has a molecular weight of 359.22 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-methyl 3-bromo-1,5,6,7-tetrahydropyrrolo[3,2-b]pyridine-2,4-dicarboxylate is sourced from PubChem (CID 171922460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).