tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate

C15H23F2NO4 — CID 138732008

IUPACtert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate
SMILESCCOC(=O)C=CC1CN(C(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C15H23F2NO4/c1-5-21-12(19)7-6-11-8-15(16,17)10-18(9-11)13(20)22-14(2,3)4/h6-7,11H,5,8-10H2,1-4H3
InChIKeyKRMXKJIFCIJJMR-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.00
Rot. Bonds3

About tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate

tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate (PubChem CID 138732008) has the molecular formula C15H23F2NO4 and a molecular weight of 319.35 g/mol. Its IUPAC name is tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate
PubChem CID138732008
Molecular FormulaC15H23F2NO4
Molecular Weight319.35 g/mol
Exact Mass319.16
IUPAC Nametert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate
SMILESCCOC(=O)C=CC1CN(C(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C15H23F2NO4/c1-5-21-12(19)7-6-11-8-15(16,17)10-18(9-11)13(20)22-14(2,3)4/h6-7,11H,5,8-10H2,1-4H3
InChIKeyKRMXKJIFCIJJMR-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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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Related Compounds

tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate
CID 70914962
tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 140752905
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 135345221
tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 123685254
ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate
CID 68769224
ethyl 3-(2,2-difluorocyclopropyl)prop-2-enoate
CID 118364434
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 52916325
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
CID 95757497
tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate
CID 163729180

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate (CID 138732008) is tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate is CCOC(=O)C=CC1CN(C(=O)OC(C)(C)C)CC(F)(F)C1.
What is the InChIKey of tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is KRMXKJIFCIJJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO4/c1-5-21-12(19)7-6-11-8-15(16,17)10-18(9-11)13(20)22-14(2,3)4/h6-7,11H,5,8-10H2,1-4H3.
What are the key properties of tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 319.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 138732008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).