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

C14H16FNO2 — CID 54882370

IUPAC(E)-3-[5-fluoro-2-(2-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1CCCN1c1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C14H16FNO2/c1-10-3-2-8-16(10)13-6-5-12(15)9-11(13)4-7-14(17)18/h4-7,9-10H,2-3,8H2,1H3,(H,17,18)/b7-4+
InChIKeyRQTOKWAFSNCXEX-QPJJXVBHSA-N
MW249.29 g/mol
LogP2.91
Rot. Bonds3

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

(E)-3-[5-fluoro-2-(2-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 54882370) has the molecular formula C14H16FNO2 and a molecular weight of 249.29 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-(2-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-(2-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID54882370
Molecular FormulaC14H16FNO2
Molecular Weight249.29 g/mol
Exact Mass249.12
IUPAC Name(E)-3-[5-fluoro-2-(2-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1CCCN1c1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C14H16FNO2/c1-10-3-2-8-16(10)13-6-5-12(15)9-11(13)4-7-14(17)18/h4-7,9-10H,2-3,8H2,1H3,(H,17,18)/b7-4+
InChIKeyRQTOKWAFSNCXEX-QPJJXVBHSA-N
XLogP2.91
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 ≤ 52.91
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

CID 71667419
CID 71667419
CID 726186
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CID 10513684
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CID 73778
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CID 744521
CID 744521
CID 54727746
CID 54727746
CID 46890002
CID 46890002
CID 1540638
CID 1540638
CID 1551352
CID 1551352
CID 1913412
CID 1913412
CID 5702467
CID 5702467
CID 5867142
CID 5867142

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-(2-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-(2-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid (CID 54882370) is (E)-3-[5-fluoro-2-(2-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-(2-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-(2-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid is CC1CCCN1c1ccc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-fluoro-2-(2-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is RQTOKWAFSNCXEX-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-10-3-2-8-16(10)13-6-5-12(15)9-11(13)4-7-14(17)18/h4-7,9-10H,2-3,8H2,1H3,(H,17,18)/b7-4+.
What are the key properties of (E)-3-[5-fluoro-2-(2-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[5-fluoro-2-(2-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 249.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-(2-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54882370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).