2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid

C12H18FNO4 — CID 69332172

IUPAC2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid
SMILESCCCCOC(=O)N1CCC(=CC(=O)O)C(F)C1
InChIInChI=1S/C12H18FNO4/c1-2-3-6-18-12(17)14-5-4-9(7-11(15)16)10(13)8-14/h7,10H,2-6,8H2,1H3,(H,15,16)
InChIKeyUDERYVOBEZVZQX-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.98
Rot. Bonds4

About 2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid

2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid (PubChem CID 69332172) has the molecular formula C12H18FNO4 and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid.

Molecular Properties

Compound Name2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid
PubChem CID69332172
Molecular FormulaC12H18FNO4
Molecular Weight259.28 g/mol
Exact Mass259.12
IUPAC Name2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid
SMILESCCCCOC(=O)N1CCC(=CC(=O)O)C(F)C1
InChIInChI=1S/C12H18FNO4/c1-2-3-6-18-12(17)14-5-4-9(7-11(15)16)10(13)8-14/h7,10H,2-6,8H2,1H3,(H,15,16)
InChIKeyUDERYVOBEZVZQX-UHFFFAOYSA-N
XLogP1.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid?
The IUPAC name of 2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid (CID 69332172) is 2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid.
What is the SMILES notation for 2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid?
The canonical SMILES for 2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid is CCCCOC(=O)N1CCC(=CC(=O)O)C(F)C1.
What is the InChIKey of 2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid?
The InChIKey is UDERYVOBEZVZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4/c1-2-3-6-18-12(17)14-5-4-9(7-11(15)16)10(13)8-14/h7,10H,2-6,8H2,1H3,(H,15,16).
What are the key properties of 2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid?
2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid has a molecular weight of 259.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid is sourced from PubChem (CID 69332172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).