tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate

C12H16N2O2 — CID 141408514

IUPACtert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C2C=NC=C2C1
InChIInChI=1S/C12H16N2O2/c1-12(2,3)16-11(15)14-5-4-9-6-13-7-10(9)8-14/h4,6-7H,5,8H2,1-3H3
InChIKeyYHJPMDJRCXRNMS-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.13
Rot. Bonds

About tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate

tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate (PubChem CID 141408514) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate
PubChem CID141408514
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Nametert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C2C=NC=C2C1
InChIInChI=1S/C12H16N2O2/c1-12(2,3)16-11(15)14-5-4-9-6-13-7-10(9)8-14/h4,6-7H,5,8H2,1-3H3
InChIKeyYHJPMDJRCXRNMS-UHFFFAOYSA-N
XLogP2.13
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate
CID 170718382
tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate
CID 117205489
tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 145062429
tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate
CID 171753260
methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]pyrazine-2-carboxylate
CID 175987708
tert-butyl 3-[6-(trifluoromethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 142599651
tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 166114163
tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 86687412
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate (CID 141408514) is tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CC=C2C=NC=C2C1.
What is the InChIKey of tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate?
The InChIKey is YHJPMDJRCXRNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-12(2,3)16-11(15)14-5-4-9-6-13-7-10(9)8-14/h4,6-7H,5,8H2,1-3H3.
What are the key properties of tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate?
tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 141408514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).