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

C16H26BrNO4 — CID 14541456

IUPAC1-O-tert-butyl 2-O-ethyl 4-[(E)-3-bromoprop-1-enyl]piperidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(/C=C/CBr)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26BrNO4/c1-5-21-14(19)13-11-12(7-6-9-17)8-10-18(13)15(20)22-16(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3/b7-6+
InChIKeyPQYFXZHBVCGRSA-VOTSOKGWSA-N
MW376.29 g/mol
LogP3.52
Rot. Bonds4

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

1-O-tert-butyl 2-O-ethyl 4-[(E)-3-bromoprop-1-enyl]piperidine-1,2-dicarboxylate (PubChem CID 14541456) has the molecular formula C16H26BrNO4 and a molecular weight of 376.29 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-bromoprop-1-enyl]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 4-[(E)-3-bromoprop-1-enyl]piperidine-1,2-dicarboxylate
PubChem CID14541456
Molecular FormulaC16H26BrNO4
Molecular Weight376.29 g/mol
Exact Mass375.10
IUPAC Name1-O-tert-butyl 2-O-ethyl 4-[(E)-3-bromoprop-1-enyl]piperidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(/C=C/CBr)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26BrNO4/c1-5-21-14(19)13-11-12(7-6-9-17)8-10-18(13)15(20)22-16(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3/b7-6+
InChIKeyPQYFXZHBVCGRSA-VOTSOKGWSA-N
XLogP3.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-bromoprop-1-enyl]piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-bromoprop-1-enyl]piperidine-1,2-dicarboxylate (CID 14541456) is 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-bromoprop-1-enyl]piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-bromoprop-1-enyl]piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-bromoprop-1-enyl]piperidine-1,2-dicarboxylate is CCOC(=O)C1CC(/C=C/CBr)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-bromoprop-1-enyl]piperidine-1,2-dicarboxylate?
The InChIKey is PQYFXZHBVCGRSA-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H26BrNO4/c1-5-21-14(19)13-11-12(7-6-9-17)8-10-18(13)15(20)22-16(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3/b7-6+.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-bromoprop-1-enyl]piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 4-[(E)-3-bromoprop-1-enyl]piperidine-1,2-dicarboxylate has a molecular weight of 376.29 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-bromoprop-1-enyl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 14541456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).