2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid

C16H18FNO3 — CID 61009540

IUPAC2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1C(=O)/C=C/c1ccccc1F
InChIInChI=1S/C16H18FNO3/c17-14-7-2-1-5-12(14)8-9-15(19)18-10-4-3-6-13(18)11-16(20)21/h1-2,5,7-9,13H,3-4,6,10-11H2,(H,20,21)/b9-8+
InChIKeyZEJNROAOZCMIGD-CMDGGOBGSA-N
MW291.32 g/mol
LogP2.69
Rot. Bonds4

About 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid

2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid (PubChem CID 61009540) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
PubChem CID61009540
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1C(=O)/C=C/c1ccccc1F
InChIInChI=1S/C16H18FNO3/c17-14-7-2-1-5-12(14)8-9-15(19)18-10-4-3-6-13(18)11-16(20)21/h1-2,5,7-9,13H,3-4,6,10-11H2,(H,20,21)/b9-8+
InChIKeyZEJNROAOZCMIGD-CMDGGOBGSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.69
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 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid (CID 61009540) is 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid is O=C(O)CC1CCCCN1C(=O)/C=C/c1ccccc1F.
What is the InChIKey of 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid?
The InChIKey is ZEJNROAOZCMIGD-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-14-7-2-1-5-12(14)8-9-15(19)18-10-4-3-6-13(18)11-16(20)21/h1-2,5,7-9,13H,3-4,6,10-11H2,(H,20,21)/b9-8+.
What are the key properties of 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid?
2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid has a molecular weight of 291.32 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 61009540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).