tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate

C19H22N2O4 — CID 175695543

IUPACtert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2=C1C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C19H22N2O4/c1-19(2,3)25-18(24)20-11-7-10-14-15(20)17(23)21(16(14)22)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyJREFETNQDHLBOL-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate

tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate (PubChem CID 175695543) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
PubChem CID175695543
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Nametert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2=C1C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C19H22N2O4/c1-19(2,3)25-18(24)20-11-7-10-14-15(20)17(23)21(16(14)22)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyJREFETNQDHLBOL-UHFFFAOYSA-N
XLogP2.84
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate with MolForge

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Related Compounds

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CID 11198879
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CID 86723941
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tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate
CID 59637372
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
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tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl 4-(benzylamino)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
CID 118239452
tert-butyl (5R)-10-benzyl-11-oxo-1,10-diazaspiro[4.6]undecane-1-carboxylate
CID 102146444
tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
CID 50896317
tert-butyl 2-chloro-4-phenylmethoxy-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
CID 170555150

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate (CID 175695543) is tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC2=C1C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
The InChIKey is JREFETNQDHLBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-19(2,3)25-18(24)20-11-7-10-14-15(20)17(23)21(16(14)22)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3.
What are the key properties of tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 342.39 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 175695543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).