3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid

C14H16FNO2 — CID 61225220

IUPAC3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1CCN(c2ccc(F)cc2C=CC(=O)O)C1
InChIInChI=1S/C14H16FNO2/c1-10-6-7-16(9-10)13-4-3-12(15)8-11(13)2-5-14(17)18/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)
InChIKeyNTRYBMAJOUKHJT-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.77
Rot. Bonds3

About 3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid

3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 61225220) has the molecular formula C14H16FNO2 and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID61225220
Molecular FormulaC14H16FNO2
Molecular Weight249.29 g/mol
Exact Mass249.12
IUPAC Name3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1CCN(c2ccc(F)cc2C=CC(=O)O)C1
InChIInChI=1S/C14H16FNO2/c1-10-6-7-16(9-10)13-4-3-12(15)8-11(13)2-5-14(17)18/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)
InChIKeyNTRYBMAJOUKHJT-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid (CID 61225220) is 3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid is CC1CCN(c2ccc(F)cc2C=CC(=O)O)C1.
What is the InChIKey of 3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is NTRYBMAJOUKHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-10-6-7-16(9-10)13-4-3-12(15)8-11(13)2-5-14(17)18/h2-5,8,10H,6-7,9H2,1H3,(H,17,18).
What are the key properties of 3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 249.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 61225220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).