methyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate

C12H16N2O2 — CID 118274912

IUPACmethyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)CN[C@H]2C(C)C
InChIInChI=1S/C12H16N2O2/c1-7(2)10-11-8(5-13-10)4-9(6-14-11)12(15)16-3/h4,6-7,10,13H,5H2,1-3H3/t10-/m0/s1
InChIKeyYUIBBHYWKAOEHL-JTQLQIEISA-N
MW220.27 g/mol
LogP1.67
Rot. Bonds2

About methyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate

methyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 118274912) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID118274912
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namemethyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)CN[C@H]2C(C)C
InChIInChI=1S/C12H16N2O2/c1-7(2)10-11-8(5-13-10)4-9(6-14-11)12(15)16-3/h4,6-7,10,13H,5H2,1-3H3/t10-/m0/s1
InChIKeyYUIBBHYWKAOEHL-JTQLQIEISA-N
XLogP1.67
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-(hydroxymethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 167714378
methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 123781013
methyl 3,4-dimethyl-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidine-7-carboxylate
CID 142502746
methyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 71433321
methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 138551116
methyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 104663584
methyl 2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 53412446
methyl 5-amino-6-(difluoromethyl)pyridine-3-carboxylate
CID 130094865
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate
CID 170080453
methyl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate
CID 133059505
dimethyl 3-(2-methylpropoxy)pyridine-2,5-dicarboxylate
CID 22923882

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate (CID 118274912) is methyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate is COC(=O)c1cnc2c(c1)CN[C@H]2C(C)C.
What is the InChIKey of methyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is YUIBBHYWKAOEHL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O2/c1-7(2)10-11-8(5-13-10)4-9(6-14-11)12(15)16-3/h4,6-7,10,13H,5H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate?
methyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 118274912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).