2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate

C15H25NO4 — CID 176691417

IUPAC2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate
SMILESC/C=C/COC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-5-6-11-19-13(17)12-9-7-8-10-16(12)14(18)20-15(2,3)4/h5-6,12H,7-11H2,1-4H3/b6-5+/t12-/m0/s1
InChIKeyVOLJCKMQABHFGD-FYJFLYSWSA-N
MW283.37 g/mol
LogP2.90
Rot. Bonds3

About 2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate

2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate (PubChem CID 176691417) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate
PubChem CID176691417
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate
SMILESC/C=C/COC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-5-6-11-19-13(17)12-9-7-8-10-16(12)14(18)20-15(2,3)4/h5-6,12H,7-11H2,1-4H3/b6-5+/t12-/m0/s1
InChIKeyVOLJCKMQABHFGD-FYJFLYSWSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 102292701
3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate
CID 166688542
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
CID 155769942
CID 155769942
tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate
CID 165462634
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate
CID 165464367
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112

Frequently Asked Questions

What is the IUPAC name of 2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate (CID 176691417) is 2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate is C/C=C/COC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate?
The InChIKey is VOLJCKMQABHFGD-FYJFLYSWSA-N. The full InChI is InChI=1S/C15H25NO4/c1-5-6-11-19-13(17)12-9-7-8-10-16(12)14(18)20-15(2,3)4/h5-6,12H,7-11H2,1-4H3/b6-5+/t12-/m0/s1.
What are the key properties of 2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate?
2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate 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 2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate is sourced from PubChem (CID 176691417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).