3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate

C11H16FNO3 — CID 139567739

IUPAC3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate
SMILESCC(C)N(C(=O)C(=O)OCC#CF)C(C)C
InChIInChI=1S/C11H16FNO3/c1-8(2)13(9(3)4)10(14)11(15)16-7-5-6-12/h8-9H,7H2,1-4H3
InChIKeyVPKYZANXOQHSKS-UHFFFAOYSA-N
MW229.25 g/mol
LogP1.11
Rot. Bonds3

About 3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate

3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate (PubChem CID 139567739) has the molecular formula C11H16FNO3 and a molecular weight of 229.25 g/mol. Its IUPAC name is 3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Name3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate
PubChem CID139567739
Molecular FormulaC11H16FNO3
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate
SMILESCC(C)N(C(=O)C(=O)OCC#CF)C(C)C
InChIInChI=1S/C11H16FNO3/c1-8(2)13(9(3)4)10(14)11(15)16-7-5-6-12/h8-9H,7H2,1-4H3
InChIKeyVPKYZANXOQHSKS-UHFFFAOYSA-N
XLogP1.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.11
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'}

Analyze 3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate?
The IUPAC name of 3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate (CID 139567739) is 3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate.
What is the SMILES notation for 3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate?
The canonical SMILES for 3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate is CC(C)N(C(=O)C(=O)OCC#CF)C(C)C.
What is the InChIKey of 3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate?
The InChIKey is VPKYZANXOQHSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3/c1-8(2)13(9(3)4)10(14)11(15)16-7-5-6-12/h8-9H,7H2,1-4H3.
What are the key properties of 3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate?
3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate has a molecular weight of 229.25 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroprop-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate is sourced from PubChem (CID 139567739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).