1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate

C16H25NO5 — CID 14541452

IUPAC1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(/C=C/C=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5/c1-5-21-14(19)13-11-12(7-6-10-18)8-9-17(13)15(20)22-16(2,3)4/h6-7,10,12-13H,5,8-9,11H2,1-4H3/b7-6+
InChIKeyGYBOYSKRCFFYHQ-VOTSOKGWSA-N
MW311.38 g/mol
LogP2.32
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate (PubChem CID 14541452) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate
PubChem CID14541452
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(/C=C/C=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5/c1-5-21-14(19)13-11-12(7-6-10-18)8-9-17(13)15(20)22-16(2,3)4/h6-7,10,12-13H,5,8-9,11H2,1-4H3/b7-6+
InChIKeyGYBOYSKRCFFYHQ-VOTSOKGWSA-N
XLogP2.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate (CID 14541452) is 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate is CCOC(=O)C1CC(/C=C/C=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate?
The InChIKey is GYBOYSKRCFFYHQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H25NO5/c1-5-21-14(19)13-11-12(7-6-10-18)8-9-17(13)15(20)22-16(2,3)4/h6-7,10,12-13H,5,8-9,11H2,1-4H3/b7-6+.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 14541452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).