tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

C13H18N2O3 — CID 137495556

IUPACtert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(CO)nc2C1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-6-9-4-5-10(8-16)14-11(9)7-15/h4-5,16H,6-8H2,1-3H3
InChIKeyVBJPVUJTOGNIBL-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.82
Rot. Bonds1

About tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 137495556) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID137495556
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nametert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(CO)nc2C1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-6-9-4-5-10(8-16)14-11(9)7-15/h4-5,16H,6-8H2,1-3H3
InChIKeyVBJPVUJTOGNIBL-UHFFFAOYSA-N
XLogP1.82
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 178142089
tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 53397403
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717435
tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625
[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate
CID 174481911
tert-butyl 2-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 129155278
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate
CID 68659021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 137495556) is tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(CO)nc2C1.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is VBJPVUJTOGNIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-6-9-4-5-10(8-16)14-11(9)7-15/h4-5,16H,6-8H2,1-3H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 137495556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).