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

C9H14FNO2 — CID 105442518

IUPAC(Z)-2-fluoro-3-(1-methylpiperidin-4-yl)prop-2-enoic acid
SMILESCN1CCC(/C=C(\F)C(=O)O)CC1
InChIInChI=1S/C9H14FNO2/c1-11-4-2-7(3-5-11)6-8(10)9(12)13/h6-7H,2-5H2,1H3,(H,12,13)/b8-6-
InChIKeyPXPNTEHZOZDOOX-VURMDHGXSA-N
MW187.21 g/mol
LogP1.27
Rot. Bonds2

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

(Z)-2-fluoro-3-(1-methylpiperidin-4-yl)prop-2-enoic acid (PubChem CID 105442518) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is (Z)-2-fluoro-3-(1-methylpiperidin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-fluoro-3-(1-methylpiperidin-4-yl)prop-2-enoic acid
PubChem CID105442518
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Name(Z)-2-fluoro-3-(1-methylpiperidin-4-yl)prop-2-enoic acid
SMILESCN1CCC(/C=C(\F)C(=O)O)CC1
InChIInChI=1S/C9H14FNO2/c1-11-4-2-7(3-5-11)6-8(10)9(12)13/h6-7H,2-5H2,1H3,(H,12,13)/b8-6-
InChIKeyPXPNTEHZOZDOOX-VURMDHGXSA-N
XLogP1.27
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 ≤ 51.27
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 (Z)-2-fluoro-3-(1-methylpiperidin-4-yl)prop-2-enoic acid?
The IUPAC name of (Z)-2-fluoro-3-(1-methylpiperidin-4-yl)prop-2-enoic acid (CID 105442518) is (Z)-2-fluoro-3-(1-methylpiperidin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-fluoro-3-(1-methylpiperidin-4-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-fluoro-3-(1-methylpiperidin-4-yl)prop-2-enoic acid is CN1CCC(/C=C(\F)C(=O)O)CC1.
What is the InChIKey of (Z)-2-fluoro-3-(1-methylpiperidin-4-yl)prop-2-enoic acid?
The InChIKey is PXPNTEHZOZDOOX-VURMDHGXSA-N. The full InChI is InChI=1S/C9H14FNO2/c1-11-4-2-7(3-5-11)6-8(10)9(12)13/h6-7H,2-5H2,1H3,(H,12,13)/b8-6-.
What are the key properties of (Z)-2-fluoro-3-(1-methylpiperidin-4-yl)prop-2-enoic acid?
(Z)-2-fluoro-3-(1-methylpiperidin-4-yl)prop-2-enoic acid has a molecular weight of 187.21 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-3-(1-methylpiperidin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 105442518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).