2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate

C12H16FNO3 — CID 139567598

IUPAC2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate
SMILESC#CCN(C(=O)C(=O)OCC(=C)F)C(C)(C)C
InChIInChI=1S/C12H16FNO3/c1-6-7-14(12(3,4)5)10(15)11(16)17-8-9(2)13/h1H,2,7-8H2,3-5H3
InChIKeySKULANFDHWXGNN-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.27
Rot. Bonds3

About 2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate

2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate (PubChem CID 139567598) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate
PubChem CID139567598
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate
SMILESC#CCN(C(=O)C(=O)OCC(=C)F)C(C)(C)C
InChIInChI=1S/C12H16FNO3/c1-6-7-14(12(3,4)5)10(15)11(16)17-8-9(2)13/h1H,2,7-8H2,3-5H3
InChIKeySKULANFDHWXGNN-UHFFFAOYSA-N
XLogP1.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate?
The IUPAC name of 2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate (CID 139567598) is 2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate.
What is the SMILES notation for 2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate?
The canonical SMILES for 2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate is C#CCN(C(=O)C(=O)OCC(=C)F)C(C)(C)C.
What is the InChIKey of 2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate?
The InChIKey is SKULANFDHWXGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-6-7-14(12(3,4)5)10(15)11(16)17-8-9(2)13/h1H,2,7-8H2,3-5H3.
What are the key properties of 2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate?
2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate has a molecular weight of 241.26 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).