(2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate

C10H12F3NO4 — CID 138731953

IUPAC(2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate
SMILESC/C(=C\C(=O)OC(=O)C(F)(F)F)[C@@H]1CNCCO1
InChIInChI=1S/C10H12F3NO4/c1-6(7-5-14-2-3-17-7)4-8(15)18-9(16)10(11,12)13/h4,7,14H,2-3,5H2,1H3/b6-4+/t7-/m0/s1
InChIKeyJDURXCUWNRAZCV-KNIZRNDPSA-N
MW267.20 g/mol
LogP0.55
Rot. Bonds2

About (2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate

(2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate (PubChem CID 138731953) has the molecular formula C10H12F3NO4 and a molecular weight of 267.20 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate
PubChem CID138731953
Molecular FormulaC10H12F3NO4
Molecular Weight267.20 g/mol
Exact Mass267.07
IUPAC Name(2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate
SMILESC/C(=C\C(=O)OC(=O)C(F)(F)F)[C@@H]1CNCCO1
InChIInChI=1S/C10H12F3NO4/c1-6(7-5-14-2-3-17-7)4-8(15)18-9(16)10(11,12)13/h4,7,14H,2-3,5H2,1H3/b6-4+/t7-/m0/s1
InChIKeyJDURXCUWNRAZCV-KNIZRNDPSA-N
XLogP0.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[(2R)-morpholin-2-yl]but-2-enoic acid;2,2,2-trifluoroacetic acid
CID 138731950
(E)-3-[(2R)-Morpholin-2-yl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 138731976
(2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]prop-2-enoate
CID 138731977
(2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-eneperoxoate
CID 141701488
Ethyl 2-(2-fluoropiperidin-4-ylidene)acetate
CID 175401719
Ethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde
CID 175742529
Ethyl 2-(3-fluoropiperidin-4-ylidene)acetate
CID 122714181
ethyl (2E)-2-[(3R)-3-fluoropiperidin-4-ylidene]acetate
CID 125528203
ethyl (2E)-2-[(3S)-3-fluoropiperidin-4-ylidene]acetate
CID 125528204
ethyl (2Z)-2-(3-fluoropiperidin-4-ylidene)acetate
CID 165917924
Methyl 3-morpholin-2-ylprop-2-enoate
CID 123596848
ethyl (2Z)-2-(3-methoxypiperidin-4-ylidene)acetate;hydrochloride
CID 134280697

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate (CID 138731953) is (2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate is C/C(=C\C(=O)OC(=O)C(F)(F)F)[C@@H]1CNCCO1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate?
The InChIKey is JDURXCUWNRAZCV-KNIZRNDPSA-N. The full InChI is InChI=1S/C10H12F3NO4/c1-6(7-5-14-2-3-17-7)4-8(15)18-9(16)10(11,12)13/h4,7,14H,2-3,5H2,1H3/b6-4+/t7-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate?
(2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate has a molecular weight of 267.20 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (E)-3-[(2R)-morpholin-2-yl]but-2-enoate is sourced from PubChem (CID 138731953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).