(E)-3-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid

C14H24FNO2 — CID 157227583

IUPAC(E)-3-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C1CN(C(C)(C)C)CC(C)(F)C1)C(=O)O
InChIInChI=1S/C14H24FNO2/c1-10(12(17)18)6-11-7-14(5,15)9-16(8-11)13(2,3)4/h6,11H,7-9H2,1-5H3,(H,17,18)/b10-6+
InChIKeyNIAHFVASMDAGBM-UXBLZVDNSA-N
MW257.35 g/mol
LogP2.87
Rot. Bonds2

About (E)-3-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid

(E)-3-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid (PubChem CID 157227583) has the molecular formula C14H24FNO2 and a molecular weight of 257.35 g/mol. Its IUPAC name is (E)-3-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid
PubChem CID157227583
Molecular FormulaC14H24FNO2
Molecular Weight257.35 g/mol
Exact Mass257.18
IUPAC Name(E)-3-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C1CN(C(C)(C)C)CC(C)(F)C1)C(=O)O
InChIInChI=1S/C14H24FNO2/c1-10(12(17)18)6-11-7-14(5,15)9-16(8-11)13(2,3)4/h6,11H,7-9H2,1-5H3,(H,17,18)/b10-6+
InChIKeyNIAHFVASMDAGBM-UXBLZVDNSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.87
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-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid (CID 157227583) is (E)-3-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid is C/C(=C\C1CN(C(C)(C)C)CC(C)(F)C1)C(=O)O.
What is the InChIKey of (E)-3-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid?
The InChIKey is NIAHFVASMDAGBM-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H24FNO2/c1-10(12(17)18)6-11-7-14(5,15)9-16(8-11)13(2,3)4/h6,11H,7-9H2,1-5H3,(H,17,18)/b10-6+.
What are the key properties of (E)-3-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid?
(E)-3-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid has a molecular weight of 257.35 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-tert-butyl-5-fluoro-5-methylpiperidin-3-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 157227583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).