tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate

C15H25NO4 — CID 52916325

IUPACtert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-5-19-13(17)10-9-12-8-6-7-11-16(12)14(18)20-15(2,3)4/h9-10,12H,5-8,11H2,1-4H3/b10-9+/t12-/m1/s1
InChIKeyLSVNHQKKSIBYCM-BZYZDCJZSA-N
MW283.37 g/mol
LogP2.90
Rot. Bonds3

About tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate (PubChem CID 52916325) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
PubChem CID52916325
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-5-19-13(17)10-9-12-8-6-7-11-16(12)14(18)20-15(2,3)4/h9-10,12H,5-8,11H2,1-4H3/b10-9+/t12-/m1/s1
InChIKeyLSVNHQKKSIBYCM-BZYZDCJZSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.90
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 (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl 2-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 162398405
tert-butyl (2S)-2-(2-methylprop-1-enyl)piperidine-1-carboxylate
CID 45276350
tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate
CID 177231539
benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 10925168
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 153284032
tert-butyl (2R)-2-(2-sulfamoylethenyl)pyrrolidine-1-carboxylate
CID 175741866
tert-butyl 2-[(Z)-2-sulfamoylethenyl]pyrrolidine-1-carboxylate
CID 175162311
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038
tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate
CID 126844522

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate (CID 52916325) is tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate is CCOC(=O)/C=C/[C@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The InChIKey is LSVNHQKKSIBYCM-BZYZDCJZSA-N. The full InChI is InChI=1S/C15H25NO4/c1-5-19-13(17)10-9-12-8-6-7-11-16(12)14(18)20-15(2,3)4/h9-10,12H,5-8,11H2,1-4H3/b10-9+/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 52916325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).