(E)-3-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid

C9H12F3NO5 — CID 138731976

IUPAC(E)-3-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)/C=C/[C@@H]1CNCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11NO3.C2HF3O2/c9-7(10)2-1-6-5-8-3-4-11-6;3-2(4,5)1(6)7/h1-2,6,8H,3-5H2,(H,9,10);(H,6,7)/b2-1+;/t6-;/m1./s1
InChIKeyZVGVNWGKZFPGIV-PGTDDSONSA-N
MW271.19 g/mol
LogP0.25
Rot. Bonds2

About (E)-3-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid

(E)-3-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 138731976) has the molecular formula C9H12F3NO5 and a molecular weight of 271.19 g/mol. Its IUPAC name is (E)-3-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-3-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID138731976
Molecular FormulaC9H12F3NO5
Molecular Weight271.19 g/mol
Exact Mass271.07
IUPAC Name(E)-3-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)/C=C/[C@@H]1CNCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11NO3.C2HF3O2/c9-7(10)2-1-6-5-8-3-4-11-6;3-2(4,5)1(6)7/h1-2,6,8H,3-5H2,(H,9,10);(H,6,7)/b2-1+;/t6-;/m1./s1
InChIKeyZVGVNWGKZFPGIV-PGTDDSONSA-N
XLogP0.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-3-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid (CID 138731976) is (E)-3-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-3-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-3-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid is O=C(O)/C=C/[C@@H]1CNCCO1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-3-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZVGVNWGKZFPGIV-PGTDDSONSA-N. The full InChI is InChI=1S/C7H11NO3.C2HF3O2/c9-7(10)2-1-6-5-8-3-4-11-6;3-2(4,5)1(6)7/h1-2,6,8H,3-5H2,(H,9,10);(H,6,7)/b2-1+;/t6-;/m1./s1.
What are the key properties of (E)-3-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
(E)-3-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 271.19 g/mol, XLogP of 0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R)-morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138731976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).