5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid

C13H22N2O4 — CID 82379254

IUPAC5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2C(CNC2C(=O)O)C1
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-12(18)15-5-4-9-8(7-15)6-14-10(9)11(16)17/h8-10,14H,4-7H2,1-3H3,(H,16,17)
InChIKeyLIWDTCPIPOMJEM-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.92
Rot. Bonds1

About 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid (PubChem CID 82379254) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid
PubChem CID82379254
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2C(CNC2C(=O)O)C1
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-12(18)15-5-4-9-8(7-15)6-14-10(9)11(16)17/h8-10,14H,4-7H2,1-3H3,(H,16,17)
InChIKeyLIWDTCPIPOMJEM-UHFFFAOYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 86222703
5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]piperidine-2-carboxylic acid
CID 165455278
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 57218991
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate
CID 167461657
tert-butyl (4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carboxylate
CID 71305999
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (1R,2R,6R,7R)-4,8-diazatricyclo[5.2.2.02,6]undecane-4-carboxylate
CID 125461872
tert-butyl (3S)-3-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 97298298
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid (CID 82379254) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC2C(CNC2C(=O)O)C1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid?
The InChIKey is LIWDTCPIPOMJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(2,3)19-12(18)15-5-4-9-8(7-15)6-14-10(9)11(16)17/h8-10,14H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 82379254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).