3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid

C11H19FN2O2 — CID 163211522

IUPAC3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCC2NCC(F)C21)C(=O)O
InChIInChI=1S/C11H19FN2O2/c1-11(2,10(15)16)6-14-4-3-8-9(14)7(12)5-13-8/h7-9,13H,3-6H2,1-2H3,(H,15,16)
InChIKeyIHQLDEUUCAFBMF-UHFFFAOYSA-N
MW230.28 g/mol
LogP0.48
Rot. Bonds3

About 3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid

3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid (PubChem CID 163211522) has the molecular formula C11H19FN2O2 and a molecular weight of 230.28 g/mol. Its IUPAC name is 3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid
PubChem CID163211522
Molecular FormulaC11H19FN2O2
Molecular Weight230.28 g/mol
Exact Mass230.14
IUPAC Name3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCC2NCC(F)C21)C(=O)O
InChIInChI=1S/C11H19FN2O2/c1-11(2,10(15)16)6-14-4-3-8-9(14)7(12)5-13-8/h7-9,13H,3-6H2,1-2H3,(H,15,16)
InChIKeyIHQLDEUUCAFBMF-UHFFFAOYSA-N
XLogP0.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-(3-amino-2-methylpyrrolidin-1-yl)-2,2-dimethylpropanoic acid
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3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid
CID 164888568
2,2-dimethyl-3-[4-(trifluoromethyl)piperidin-1-yl]propanoic acid;hydrochloride
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3-(azetidin-1-yl)-2,2-dimethylpropanoic acid
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3-(4-cyclopropylpiperazin-1-yl)-2,2-dimethylpropanoic acid
CID 62269991
3-(2-cyanopiperazin-1-yl)-2,2-dimethylpropanoic acid
CID 79621560
2,2-dimethyl-3-(4-propylpiperidin-1-yl)propanoic acid
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2,2-dimethyl-3-(2-methyl-3-oxopiperazin-1-yl)propanoic acid
CID 79621656
4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid
CID 172701655
3-[4-(2-aminoethyl)piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 79621409
2,2-dimethyl-3-(3-methylpyrrolidin-1-yl)propanoic acid
CID 62270133

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid (CID 163211522) is 3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid is CC(C)(CN1CCC2NCC(F)C21)C(=O)O.
What is the InChIKey of 3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid?
The InChIKey is IHQLDEUUCAFBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN2O2/c1-11(2,10(15)16)6-14-4-3-8-9(14)7(12)5-13-8/h7-9,13H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid?
3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid has a molecular weight of 230.28 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 163211522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).