3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid

C10H15F2NO3 — CID 155956827

IUPAC3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC1CN(C(=O)C(C)(C)C(=O)O)CC1(F)F
InChIInChI=1S/C10H15F2NO3/c1-6-4-13(5-10(6,11)12)7(14)9(2,3)8(15)16/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyDRCJBJLSIFETRY-UHFFFAOYSA-N
MW235.23 g/mol
LogP1.21
Rot. Bonds2

About 3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid

3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 155956827) has the molecular formula C10H15F2NO3 and a molecular weight of 235.23 g/mol. Its IUPAC name is 3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID155956827
Molecular FormulaC10H15F2NO3
Molecular Weight235.23 g/mol
Exact Mass235.10
IUPAC Name3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC1CN(C(=O)C(C)(C)C(=O)O)CC1(F)F
InChIInChI=1S/C10H15F2NO3/c1-6-4-13(5-10(6,11)12)7(14)9(2,3)8(15)16/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyDRCJBJLSIFETRY-UHFFFAOYSA-N
XLogP1.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 106670964
2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanoic acid
CID 82813575
2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid
CID 82812943
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82821317
2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid
CID 82820893
tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 138112305
3-(4-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821371
3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82821924
3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82820987
(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 96896254
3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82820748

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid (CID 155956827) is 3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid is CC1CN(C(=O)C(C)(C)C(=O)O)CC1(F)F.
What is the InChIKey of 3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is DRCJBJLSIFETRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO3/c1-6-4-13(5-10(6,11)12)7(14)9(2,3)8(15)16/h6H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 235.23 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 155956827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).