tert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate

C15H22F3NO3 — CID 142491468

IUPACtert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate
SMILESCC(=C(C(=O)OC(C)(C)C)C(=O)C1(C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C15H22F3NO3/c1-9(19(5)6)10(12(21)22-13(2,3)4)11(20)14(7-8-14)15(16,17)18/h7-8H2,1-6H3
InChIKeyJKPNCAAAZPKVCH-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.08
Rot. Bonds4

About tert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate

tert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate (PubChem CID 142491468) has the molecular formula C15H22F3NO3 and a molecular weight of 321.34 g/mol. Its IUPAC name is tert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate
PubChem CID142491468
Molecular FormulaC15H22F3NO3
Molecular Weight321.34 g/mol
Exact Mass321.16
IUPAC Nametert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate
SMILESCC(=C(C(=O)OC(C)(C)C)C(=O)C1(C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C15H22F3NO3/c1-9(19(5)6)10(12(21)22-13(2,3)4)11(20)14(7-8-14)15(16,17)18/h7-8H2,1-6H3
InChIKeyJKPNCAAAZPKVCH-UHFFFAOYSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate?
The IUPAC name of tert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate (CID 142491468) is tert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate.
What is the SMILES notation for tert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate?
The canonical SMILES for tert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate is CC(=C(C(=O)OC(C)(C)C)C(=O)C1(C(F)(F)F)CC1)N(C)C.
What is the InChIKey of tert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate?
The InChIKey is JKPNCAAAZPKVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO3/c1-9(19(5)6)10(12(21)22-13(2,3)4)11(20)14(7-8-14)15(16,17)18/h7-8H2,1-6H3.
What are the key properties of tert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate?
tert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate has a molecular weight of 321.34 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(dimethylamino)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]but-2-enoate is sourced from PubChem (CID 142491468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).