3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid

C12H22N2O2 — CID 66242144

IUPAC3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid
SMILESCC(CC(=O)O)N1CC2CNCC2C1(C)C
InChIInChI=1S/C12H22N2O2/c1-8(4-11(15)16)14-7-9-5-13-6-10(9)12(14,2)3/h8-10,13H,4-7H2,1-3H3,(H,15,16)
InChIKeyCIQZFFZMONVHDO-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.78
Rot. Bonds3

About 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid

3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid (PubChem CID 66242144) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid
PubChem CID66242144
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid
SMILESCC(CC(=O)O)N1CC2CNCC2C1(C)C
InChIInChI=1S/C12H22N2O2/c1-8(4-11(15)16)14-7-9-5-13-6-10(9)12(14,2)3/h8-10,13H,4-7H2,1-3H3,(H,15,16)
InChIKeyCIQZFFZMONVHDO-UHFFFAOYSA-N
XLogP0.78
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 ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid with MolForge

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Related Compounds

5-butan-2-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208787
5-(1-methoxypropan-2-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66241875
5-(4-methoxybutan-2-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66209754
ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate
CID 66241716
4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208974
2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-propylpropanamide
CID 66242143
2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide
CID 66244408
5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208204
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one
CID 66242522
(2S)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-2-ol
CID 106933586
N-cyclohexyl-2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanamide
CID 66242551
5-(1-cyclopentylethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242501

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid?
The IUPAC name of 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid (CID 66242144) is 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid.
What is the SMILES notation for 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid?
The canonical SMILES for 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid is CC(CC(=O)O)N1CC2CNCC2C1(C)C.
What is the InChIKey of 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid?
The InChIKey is CIQZFFZMONVHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-8(4-11(15)16)14-7-9-5-13-6-10(9)12(14,2)3/h8-10,13H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid?
3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid has a molecular weight of 226.32 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid is sourced from PubChem (CID 66242144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).