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

C10H14F3NO5 — CID 138731950

IUPAC(E)-3-[(2R)-morpholin-2-yl]but-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESC/C(=C\C(=O)O)[C@@H]1CNCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13NO3.C2HF3O2/c1-6(4-8(10)11)7-5-9-2-3-12-7;3-2(4,5)1(6)7/h4,7,9H,2-3,5H2,1H3,(H,10,11);(H,6,7)/b6-4+;/t7-;/m0./s1
InChIKeyYCOMRDKKXUXDJR-TXYWNESVSA-N
MW285.22 g/mol
LogP0.64
Rot. Bonds2

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

(E)-3-[(2R)-morpholin-2-yl]but-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 138731950) has the molecular formula C10H14F3NO5 and a molecular weight of 285.22 g/mol. Its IUPAC name is (E)-3-[(2R)-morpholin-2-yl]but-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-3-[(2R)-morpholin-2-yl]but-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID138731950
Molecular FormulaC10H14F3NO5
Molecular Weight285.22 g/mol
Exact Mass285.08
IUPAC Name(E)-3-[(2R)-morpholin-2-yl]but-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESC/C(=C\C(=O)O)[C@@H]1CNCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13NO3.C2HF3O2/c1-6(4-8(10)11)7-5-9-2-3-12-7;3-2(4,5)1(6)7/h4,7,9H,2-3,5H2,1H3,(H,10,11);(H,6,7)/b6-4+;/t7-;/m0./s1
InChIKeyYCOMRDKKXUXDJR-TXYWNESVSA-N
XLogP0.64
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 50.64
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]but-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-3-[(2R)-morpholin-2-yl]but-2-enoic acid;2,2,2-trifluoroacetic acid (CID 138731950) is (E)-3-[(2R)-morpholin-2-yl]but-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-3-[(2R)-morpholin-2-yl]but-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-3-[(2R)-morpholin-2-yl]but-2-enoic acid;2,2,2-trifluoroacetic acid is C/C(=C\C(=O)O)[C@@H]1CNCCO1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-3-[(2R)-morpholin-2-yl]but-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YCOMRDKKXUXDJR-TXYWNESVSA-N. The full InChI is InChI=1S/C8H13NO3.C2HF3O2/c1-6(4-8(10)11)7-5-9-2-3-12-7;3-2(4,5)1(6)7/h4,7,9H,2-3,5H2,1H3,(H,10,11);(H,6,7)/b6-4+;/t7-;/m0./s1.
What are the key properties of (E)-3-[(2R)-morpholin-2-yl]but-2-enoic acid;2,2,2-trifluoroacetic acid?
(E)-3-[(2R)-morpholin-2-yl]but-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 285.22 g/mol, XLogP of 0.64, 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]but-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138731950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).