tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate

C15H24FNO4 — CID 126739347

IUPACtert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@]1(F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24FNO4/c1-5-20-12(18)7-9-15(16)8-6-10-17(11-15)13(19)21-14(2,3)4/h7,9H,5-6,8,10-11H2,1-4H3/b9-7+/t15-/m1/s1
InChIKeyZBSSEZYUGZDTKX-LOWQCSRCSA-N
MW301.36 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 126739347) has the molecular formula C15H24FNO4 and a molecular weight of 301.36 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate
PubChem CID126739347
Molecular FormulaC15H24FNO4
Molecular Weight301.36 g/mol
Exact Mass301.17
IUPAC Nametert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@]1(F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24FNO4/c1-5-20-12(18)7-9-15(16)8-6-10-17(11-15)13(19)21-14(2,3)4/h7,9H,5-6,8,10-11H2,1-4H3/b9-7+/t15-/m1/s1
InChIKeyZBSSEZYUGZDTKX-LOWQCSRCSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate (CID 126739347) is tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate is CCOC(=O)/C=C/[C@]1(F)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is ZBSSEZYUGZDTKX-LOWQCSRCSA-N. The full InChI is InChI=1S/C15H24FNO4/c1-5-20-12(18)7-9-15(16)8-6-10-17(11-15)13(19)21-14(2,3)4/h7,9H,5-6,8,10-11H2,1-4H3/b9-7+/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 301.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 126739347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).