3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid

C16H20FNO2 — CID 76987294

IUPAC3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCC1(C)CCCN1Cc1ccc(F)c(C=CC(=O)O)c1
InChIInChI=1S/C16H20FNO2/c1-16(2)8-3-9-18(16)11-12-4-6-14(17)13(10-12)5-7-15(19)20/h4-7,10H,3,8-9,11H2,1-2H3,(H,19,20)
InChIKeyXAQRAVCTMQZGBQ-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.30
Rot. Bonds4

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

3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 76987294) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
PubChem CID76987294
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCC1(C)CCCN1Cc1ccc(F)c(C=CC(=O)O)c1
InChIInChI=1S/C16H20FNO2/c1-16(2)8-3-9-18(16)11-12-4-6-14(17)13(10-12)5-7-15(19)20/h4-7,10H,3,8-9,11H2,1-2H3,(H,19,20)
InChIKeyXAQRAVCTMQZGBQ-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375403
3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76987289
3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76987316
3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908281
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 63219968
4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 55220247
3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
CID 76939955
3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77000639
(E)-3-[2-fluoro-5-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233075
3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76987080
3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 54974830
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 55214615

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid (CID 76987294) is 3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid is CC1(C)CCCN1Cc1ccc(F)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is XAQRAVCTMQZGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-16(2)8-3-9-18(16)11-12-4-6-14(17)13(10-12)5-7-15(19)20/h4-7,10H,3,8-9,11H2,1-2H3,(H,19,20).
What are the key properties of 3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid?
3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76987294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).