1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate

C16H27NO4 — CID 69437788

IUPAC1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate
SMILESC=CCC1(C(=O)OCC)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-6-9-16(13(18)20-7-2)10-8-11-17(12-16)14(19)21-15(3,4)5/h6H,1,7-12H2,2-5H3
InChIKeyIMMFQYXRHFENEZ-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.14
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate (PubChem CID 69437788) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate
PubChem CID69437788
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate
SMILESC=CCC1(C(=O)OCC)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-6-9-16(13(18)20-7-2)10-8-11-17(12-16)14(19)21-15(3,4)5/h6H,1,7-12H2,2-5H3
InChIKeyIMMFQYXRHFENEZ-UHFFFAOYSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.14
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-tert-Butyl 4-ethyl 4-(prop-2-en-1-yl)piperidine-1,4-dicarboxylate
CID 16218270
1-(1,1-Dimethylethyl) 3-(2-propen-1-yl)-1,3-piperidinedicarboxylate
CID 45074223
Tert-butyl 3-formyl-3-(prop-2-en-1-yl)piperidine-1-carboxylate
CID 146049006
3-(1,1-Difluoro-allyl)-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester
CID 58293326
1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate
CID 177236610
1-t-Butyl 3-ethyl 3-(3-methylbut-2-enyl)-4-oxopiperidine-1,3-dicarboxylate
CID 129757961
1-O-tert-butyl 3-O-ethyl (3S)-3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate
CID 129601318
1-O-tert-butyl 3-O-ethyl (3R)-3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate
CID 129601319
1-(tert-Butyl) 3-ethyl 3-(3,3-difluoro-2-propenyl)-1,3-piperidinedicarboxylate
CID 146675696
3-(1,1-Difluoroprop-2-enyl)-1-(2,2-dimethylpropoxycarbonyl)piperidine-3-carboxylic acid
CID 153655123
1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate
CID 11403752
1-O-tert-butyl 3-O-ethenyl 3-methylpiperidine-1,3-dicarboxylate
CID 20816955

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate (CID 69437788) is 1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate is C=CCC1(C(=O)OCC)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate?
The InChIKey is IMMFQYXRHFENEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-9-16(13(18)20-7-2)10-8-11-17(12-16)14(19)21-15(3,4)5/h6H,1,7-12H2,2-5H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.14, 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 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 69437788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).