(E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid

C9H14FNO2 — CID 134534025

IUPAC(E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid
SMILESCN1CCC(/C=C/C(=O)O)C(F)C1
InChIInChI=1S/C9H14FNO2/c1-11-5-4-7(8(10)6-11)2-3-9(12)13/h2-3,7-8H,4-6H2,1H3,(H,12,13)/b3-2+
InChIKeyYVWQXEYCMQPUBI-NSCUHMNNSA-N
MW187.21 g/mol
LogP0.92
Rot. Bonds2

About (E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid

(E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid (PubChem CID 134534025) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is (E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid
PubChem CID134534025
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Name(E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid
SMILESCN1CCC(/C=C/C(=O)O)C(F)C1
InChIInChI=1S/C9H14FNO2/c1-11-5-4-7(8(10)6-11)2-3-9(12)13/h2-3,7-8H,4-6H2,1H3,(H,12,13)/b3-2+
InChIKeyYVWQXEYCMQPUBI-NSCUHMNNSA-N
XLogP0.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.92
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 (E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid (CID 134534025) is (E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid is CN1CCC(/C=C/C(=O)O)C(F)C1.
What is the InChIKey of (E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid?
The InChIKey is YVWQXEYCMQPUBI-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H14FNO2/c1-11-5-4-7(8(10)6-11)2-3-9(12)13/h2-3,7-8H,4-6H2,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid?
(E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid has a molecular weight of 187.21 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 134534025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).