3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid

C15H17F2NO2 — CID 76987311

IUPAC3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
SMILESCC1(C)CCCN1c1c(F)cc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H17F2NO2/c1-15(2)6-3-7-18(15)14-11(16)8-10(9-12(14)17)4-5-13(19)20/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyRBYITPDEIRPUAR-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.44
Rot. Bonds3

About 3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid

3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 76987311) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID76987311
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Name3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
SMILESCC1(C)CCCN1c1c(F)cc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H17F2NO2/c1-15(2)6-3-7-18(15)14-11(16)8-10(9-12(14)17)4-5-13(19)20/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyRBYITPDEIRPUAR-UHFFFAOYSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76983576
3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76987289
4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline
CID 63215764
3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76983668
3-[3,5-difluoro-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76983560
(E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 55162126
1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine
CID 63219563
3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77051996
3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid
CID 76904042
3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
CID 76987294
3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77002718
(E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 81096823

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid (CID 76987311) is 3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid is CC1(C)CCCN1c1c(F)cc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is RBYITPDEIRPUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2/c1-15(2)6-3-7-18(15)14-11(16)8-10(9-12(14)17)4-5-13(19)20/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid?
3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 281.30 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76987311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).