tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate

C15H23F2NO4 — CID 140752907

IUPACtert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1CCC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23F2NO4/c1-5-21-12(19)7-6-11-8-9-15(16,17)10-18(11)13(20)22-14(2,3)4/h6-7,11H,5,8-10H2,1-4H3/b7-6+/t11-/m1/s1
InChIKeyXCPVXAOGXWAWBL-XUIVZRPNSA-N
MW319.35 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate

tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate (PubChem CID 140752907) has the molecular formula C15H23F2NO4 and a molecular weight of 319.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate
PubChem CID140752907
Molecular FormulaC15H23F2NO4
Molecular Weight319.35 g/mol
Exact Mass319.16
IUPAC Nametert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1CCC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23F2NO4/c1-5-21-12(19)7-6-11-8-9-15(16,17)10-18(11)13(20)22-14(2,3)4/h6-7,11H,5,8-10H2,1-4H3/b7-6+/t11-/m1/s1
InChIKeyXCPVXAOGXWAWBL-XUIVZRPNSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.14
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 (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate (CID 140752907) is tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate is CCOC(=O)/C=C/[C@@H]1CCC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate?
The InChIKey is XCPVXAOGXWAWBL-XUIVZRPNSA-N. The full InChI is InChI=1S/C15H23F2NO4/c1-5-21-12(19)7-6-11-8-9-15(16,17)10-18(11)13(20)22-14(2,3)4/h6-7,11H,5,8-10H2,1-4H3/b7-6+/t11-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate has a molecular weight of 319.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 140752907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).