(7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid

C14H18N2O5 — CID 126707940

IUPAC(7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2cc(C(=O)O)cnc2[C@@H]1CO
InChIInChI=1S/C14H18N2O5/c1-14(2,3)21-13(20)16-6-9-4-8(12(18)19)5-15-11(9)10(16)7-17/h4-5,10,17H,6-7H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyPVATVWSHIYTCNZ-JTQLQIEISA-N
MW294.31 g/mol
LogP1.56
Rot. Bonds2

About (7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid

(7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid (PubChem CID 126707940) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid
PubChem CID126707940
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2cc(C(=O)O)cnc2[C@@H]1CO
InChIInChI=1S/C14H18N2O5/c1-14(2,3)21-13(20)16-6-9-4-8(12(18)19)5-15-11(9)10(16)7-17/h4-5,10,17H,6-7H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyPVATVWSHIYTCNZ-JTQLQIEISA-N
XLogP1.56
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 129035090
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
6-[(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67514233
tert-butyl 8-(aminomethyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 171786850
tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 118274956
tert-butyl 6-methoxy-3-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 153373718
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154635745
tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-5-carboxylate
CID 155296742
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl 2-(6-amino-4-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542790
7-O-tert-butyl 3-O-methyl 6,8-dihydro-5H-1,7-naphthyridine-3,7-dicarboxylate
CID 53446461

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid?
The IUPAC name of (7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid (CID 126707940) is (7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for (7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for (7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1Cc2cc(C(=O)O)cnc2[C@@H]1CO.
What is the InChIKey of (7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid?
The InChIKey is PVATVWSHIYTCNZ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(2,3)21-13(20)16-6-9-4-8(12(18)19)5-15-11(9)10(16)7-17/h4-5,10,17H,6-7H2,1-3H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid?
(7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 126707940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).