tert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate

C15H24FNO4 — CID 70995988

IUPACtert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate
SMILESCCOC(=O)C(C)=C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C15H24FNO4/c1-6-20-13(18)10(2)11-7-8-17(9-12(11)16)14(19)21-15(3,4)5/h12H,6-9H2,1-5H3
InChIKeyWRDSUAOKAYKMSC-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate

tert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate (PubChem CID 70995988) has the molecular formula C15H24FNO4 and a molecular weight of 301.36 g/mol. Its IUPAC name is tert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate
PubChem CID70995988
Molecular FormulaC15H24FNO4
Molecular Weight301.36 g/mol
Exact Mass301.17
IUPAC Nametert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate
SMILESCCOC(=O)C(C)=C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C15H24FNO4/c1-6-20-13(18)10(2)11-7-8-17(9-12(11)16)14(19)21-15(3,4)5/h12H,6-9H2,1-5H3
InChIKeyWRDSUAOKAYKMSC-UHFFFAOYSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate (CID 70995988) is tert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate is CCOC(=O)C(C)=C1CCN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of tert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate?
The InChIKey is WRDSUAOKAYKMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO4/c1-6-20-13(18)10(2)11-7-8-17(9-12(11)16)14(19)21-15(3,4)5/h12H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate has a molecular weight of 301.36 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-ethoxy-1-oxopropan-2-ylidene)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 70995988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).