(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid

C15H18FNO2 — CID 109375403

IUPAC(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(CN2CCCCC2)ccc1F
InChIInChI=1S/C15H18FNO2/c16-14-6-4-12(10-13(14)5-7-15(18)19)11-17-8-2-1-3-9-17/h4-7,10H,1-3,8-9,11H2,(H,18,19)/b7-5+
InChIKeyVTZITJNPOKDBNC-FNORWQNLSA-N
MW263.31 g/mol
LogP2.91
Rot. Bonds4

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

(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 109375403) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID109375403
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(CN2CCCCC2)ccc1F
InChIInChI=1S/C15H18FNO2/c16-14-6-4-12(10-13(14)5-7-15(18)19)11-17-8-2-1-3-9-17/h4-7,10H,1-3,8-9,11H2,(H,18,19)/b7-5+
InChIKeyVTZITJNPOKDBNC-FNORWQNLSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
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

3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908281
3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
CID 76987294
3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 76909181
(E)-3-[2-fluoro-5-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233075
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
4-(azepan-1-ylmethyl)-2-fluorophenol
CID 107693924
3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid
CID 76942593
(E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid
CID 116816847
2-fluoro-5-(pyrrolidin-1-ylmethyl)phenol
CID 117221584
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76987080

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid (CID 109375403) is (E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(CN2CCCCC2)ccc1F.
What is the InChIKey of (E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is VTZITJNPOKDBNC-FNORWQNLSA-N. The full InChI is InChI=1S/C15H18FNO2/c16-14-6-4-12(10-13(14)5-7-15(18)19)11-17-8-2-1-3-9-17/h4-7,10H,1-3,8-9,11H2,(H,18,19)/b7-5+.
What are the key properties of (E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 263.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).