3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride

C12H19ClF2N2O3 — CID 175208945

IUPAC3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride
SMILESCC(C)(CN1CC2NCC(F)(F)C2CC1=O)C(=O)O.Cl
InChIInChI=1S/C12H18F2N2O3.ClH/c1-11(2,10(18)19)6-16-4-8-7(3-9(16)17)12(13,14)5-15-8;/h7-8,15H,3-6H2,1-2H3,(H,18,19);1H
InChIKeyQPCPYKOWQCYBHH-UHFFFAOYSA-N
MW312.74 g/mol
LogP0.97
Rot. Bonds3

About 3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride

3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride (PubChem CID 175208945) has the molecular formula C12H19ClF2N2O3 and a molecular weight of 312.74 g/mol. Its IUPAC name is 3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride
PubChem CID175208945
Molecular FormulaC12H19ClF2N2O3
Molecular Weight312.74 g/mol
Exact Mass312.11
IUPAC Name3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride
SMILESCC(C)(CN1CC2NCC(F)(F)C2CC1=O)C(=O)O.Cl
InChIInChI=1S/C12H18F2N2O3.ClH/c1-11(2,10(18)19)6-16-4-8-7(3-9(16)17)12(13,14)5-15-8;/h7-8,15H,3-6H2,1-2H3,(H,18,19);1H
InChIKeyQPCPYKOWQCYBHH-UHFFFAOYSA-N
XLogP0.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid
CID 104511137
2,2-dimethyl-3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propanoic acid
CID 104511188
3-(4-tert-butyl-2-oxopyrrolidin-1-yl)-2,2-dimethylpropanehydrazide
CID 104512871
3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid
CID 167292199
2,2-dimethyl-3-(3-methyl-2-oxopiperidin-1-yl)propanoic acid
CID 104679897
3-(3,5-dioxomorpholin-4-yl)-2,2-dimethylpropanoic acid
CID 79628980
4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
CID 168506958
2,2-dimethyl-3-[3-methyl-2-oxo-4-(1H-pyrrol-2-yl)imidazolidin-1-yl]propanoic acid
CID 116982182
2,2-dimethyl-3-[4-(5-methylfuran-2-yl)-2-oxoimidazolidin-1-yl]propanoic acid
CID 116979749
3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid
CID 164888568
1-(2,2-dimethylbutyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 103465010
N-[(3R)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4,4,4-trifluorobutanamide
CID 42455012

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride?
The IUPAC name of 3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride (CID 175208945) is 3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride.
What is the SMILES notation for 3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride?
The canonical SMILES for 3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride is CC(C)(CN1CC2NCC(F)(F)C2CC1=O)C(=O)O.Cl.
What is the InChIKey of 3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride?
The InChIKey is QPCPYKOWQCYBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O3.ClH/c1-11(2,10(18)19)6-16-4-8-7(3-9(16)17)12(13,14)5-15-8;/h7-8,15H,3-6H2,1-2H3,(H,18,19);1H.
What are the key properties of 3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride?
3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride has a molecular weight of 312.74 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride is sourced from PubChem (CID 175208945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).