methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate

C9H16N2O2 — CID 89278598

IUPACmethyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCOC(=O)N1CCCC2CNCC21
InChIInChI=1S/C9H16N2O2/c1-13-9(12)11-4-2-3-7-5-10-6-8(7)11/h7-8,10H,2-6H2,1H3
InChIKeyUMKBNKJDXWJDLY-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.44
Rot. Bonds

About methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate

methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate (PubChem CID 89278598) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
PubChem CID89278598
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Namemethyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCOC(=O)N1CCCC2CNCC21
InChIInChI=1S/C9H16N2O2/c1-13-9(12)11-4-2-3-7-5-10-6-8(7)11/h7-8,10H,2-6H2,1H3
InChIKeyUMKBNKJDXWJDLY-UHFFFAOYSA-N
XLogP0.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate with MolForge

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid
CID 22633033
N-ethyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 102680559
(4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 161427506
N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 102680557
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)hexan-1-one
CID 102679446
(7aR)-1-prop-1-en-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 153393083
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,2,2-trifluoroethanone
CID 102679386
tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid
CID 156758123
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone
CID 107940234
1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-methoxyethanone
CID 76897398
tert-butyl (2S)-2-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 28818782

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate?
The IUPAC name of methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate (CID 89278598) is methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate.
What is the SMILES notation for methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate?
The canonical SMILES for methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate is COC(=O)N1CCCC2CNCC21.
What is the InChIKey of methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate?
The InChIKey is UMKBNKJDXWJDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-13-9(12)11-4-2-3-7-5-10-6-8(7)11/h7-8,10H,2-6H2,1H3.
What are the key properties of methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate?
methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 184.24 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 89278598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).