3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid

C16H20FNO2 — CID 76987289

IUPAC3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCC1(C)CCCN1Cc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H20FNO2/c1-16(2)8-3-9-18(16)11-13-6-4-12(10-14(13)17)5-7-15(19)20/h4-7,10H,3,8-9,11H2,1-2H3,(H,19,20)
InChIKeyIBNGXRZPAOQWMU-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.30
Rot. Bonds4

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

3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 76987289) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
PubChem CID76987289
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCC1(C)CCCN1Cc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H20FNO2/c1-16(2)8-3-9-18(16)11-13-6-4-12(10-14(13)17)5-7-15(19)20/h4-7,10H,3,8-9,11H2,1-2H3,(H,19,20)
InChIKeyIBNGXRZPAOQWMU-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

3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
CID 76987294
3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76987316
(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375484
3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76936253
3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76987311
3-[3-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908251
(E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375318
3-[3-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
CID 76979620
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
3-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76909521
3-[3-fluoro-4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909489
3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77052046

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid (CID 76987289) is 3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid is CC1(C)CCCN1Cc1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is IBNGXRZPAOQWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-16(2)8-3-9-18(16)11-13-6-4-12(10-14(13)17)5-7-15(19)20/h4-7,10H,3,8-9,11H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid?
3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-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-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76987289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).