methyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate

C10H12F3NO3 — CID 166414527

IUPACmethyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(C(=O)OC)(C1CC1)C(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-3-7(15)14-9(6-4-5-6,8(16)17-2)10(11,12)13/h3,6H,1,4-5H2,2H3,(H,14,15)
InChIKeyAANMHFXWXJOIBX-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.17
Rot. Bonds4

About methyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate

methyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate (PubChem CID 166414527) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is methyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate
PubChem CID166414527
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Namemethyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(C(=O)OC)(C1CC1)C(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-3-7(15)14-9(6-4-5-6,8(16)17-2)10(11,12)13/h3,6H,1,4-5H2,2H3,(H,14,15)
InChIKeyAANMHFXWXJOIBX-UHFFFAOYSA-N
XLogP1.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.17
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 methyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate?
The IUPAC name of methyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate (CID 166414527) is methyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate.
What is the SMILES notation for methyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate?
The canonical SMILES for methyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate is C=CC(=O)NC(C(=O)OC)(C1CC1)C(F)(F)F.
What is the InChIKey of methyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate?
The InChIKey is AANMHFXWXJOIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-3-7(15)14-9(6-4-5-6,8(16)17-2)10(11,12)13/h3,6H,1,4-5H2,2H3,(H,14,15).
What are the key properties of methyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate?
methyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate has a molecular weight of 251.20 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-3,3,3-trifluoro-2-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 166414527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).