(E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid

C15H18FNO3 — CID 104959525

IUPAC(E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid
SMILESC[C@@H]1CN(c2ccc(F)cc2/C=C/C(=O)O)C[C@H](C)O1
InChIInChI=1S/C15H18FNO3/c1-10-8-17(9-11(2)20-10)14-5-4-13(16)7-12(14)3-6-15(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)/b6-3+/t10-,11+
InChIKeyHIWSTBPTJXHHEA-UBDRWLHQSA-N
MW279.31 g/mol
LogP2.54
Rot. Bonds3

About (E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 104959525) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid
PubChem CID104959525
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid
SMILESC[C@@H]1CN(c2ccc(F)cc2/C=C/C(=O)O)C[C@H](C)O1
InChIInChI=1S/C15H18FNO3/c1-10-8-17(9-11(2)20-10)14-5-4-13(16)7-12(14)3-6-15(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)/b6-3+/t10-,11+
InChIKeyHIWSTBPTJXHHEA-UBDRWLHQSA-N
XLogP2.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid (CID 104959525) is (E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid is C[C@@H]1CN(c2ccc(F)cc2/C=C/C(=O)O)C[C@H](C)O1.
What is the InChIKey of (E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is HIWSTBPTJXHHEA-UBDRWLHQSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-10-8-17(9-11(2)20-10)14-5-4-13(16)7-12(14)3-6-15(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)/b6-3+/t10-,11+.
What are the key properties of (E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 104959525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).