2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid

C14H14FNO4 — CID 165078631

IUPAC2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC2CCC(=O)NC2=O)cc1F
InChIInChI=1S/C14H14FNO4/c15-11-6-8(1-2-9(11)7-13(18)19)5-10-3-4-12(17)16-14(10)20/h1-2,6,10H,3-5,7H2,(H,18,19)(H,16,17,20)
InChIKeyXMECQYWQRMIOBX-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.05
Rot. Bonds4

About 2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid

2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid (PubChem CID 165078631) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid
PubChem CID165078631
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Name2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC2CCC(=O)NC2=O)cc1F
InChIInChI=1S/C14H14FNO4/c15-11-6-8(1-2-9(11)7-13(18)19)5-10-3-4-12(17)16-14(10)20/h1-2,6,10H,3-5,7H2,(H,18,19)(H,16,17,20)
InChIKeyXMECQYWQRMIOBX-UHFFFAOYSA-N
XLogP1.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid (CID 165078631) is 2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid is O=C(O)Cc1ccc(CC2CCC(=O)NC2=O)cc1F.
What is the InChIKey of 2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid?
The InChIKey is XMECQYWQRMIOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4/c15-11-6-8(1-2-9(11)7-13(18)19)5-10-3-4-12(17)16-14(10)20/h1-2,6,10H,3-5,7H2,(H,18,19)(H,16,17,20).
What are the key properties of 2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid?
2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid has a molecular weight of 279.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 165078631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).