3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid

C12H22N2O2 — CID 175558595

IUPAC3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CC2CCNCC2C1)C(=O)O
InChIInChI=1S/C12H22N2O2/c1-12(2,11(15)16)8-14-6-9-3-4-13-5-10(9)7-14/h9-10,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyQWLGDNLHTLXVKR-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.64
Rot. Bonds3

About 3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid

3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 175558595) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid
PubChem CID175558595
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CC2CCNCC2C1)C(=O)O
InChIInChI=1S/C12H22N2O2/c1-12(2,11(15)16)8-14-6-9-3-4-13-5-10(9)7-14/h9-10,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyQWLGDNLHTLXVKR-UHFFFAOYSA-N
XLogP0.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

6-(2,2-dimethylpropyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-2,6-naphthyridine;ethane
CID 166478789
2-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)ethanol
CID 130577929
1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one
CID 130577913
3-(2,6-dimethylmorpholin-4-yl)-2,2-dimethylpropanoic acid
CID 22683272
5-(2,2-dimethylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 58474347
2,2-dimethyl-3-(3-methylpyrrolidin-1-yl)propanoic acid
CID 62270133
3-(azetidin-1-yl)-2,2-dimethylpropanoic acid
CID 66588470
1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane
CID 176701585
3-(4-cyclopropylpiperazin-1-yl)-2,2-dimethylpropanoic acid
CID 62269991
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-dimethylbutan-2-ol
CID 114447651
3-(2-cyanopiperazin-1-yl)-2,2-dimethylpropanoic acid
CID 79621560
2,2-dimethyl-3-(4-propylpiperidin-1-yl)propanoic acid
CID 62271022

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid (CID 175558595) is 3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid is CC(C)(CN1CC2CCNCC2C1)C(=O)O.
What is the InChIKey of 3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is QWLGDNLHTLXVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,11(15)16)8-14-6-9-3-4-13-5-10(9)7-14/h9-10,13H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid?
3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 226.32 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 175558595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).