1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate

C16H27NO4 — CID 11403752

IUPAC1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate
SMILESC/C=C/CC1CC(C(=O)OC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-6-7-8-12-9-13(14(18)20-5)11-17(10-12)15(19)21-16(2,3)4/h6-7,12-13H,8-11H2,1-5H3/b7-6+
InChIKeyMSGYXZJKKGETKA-VOTSOKGWSA-N
MW297.39 g/mol
LogP3.00
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate (PubChem CID 11403752) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate
PubChem CID11403752
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate
SMILESC/C=C/CC1CC(C(=O)OC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-6-7-8-12-9-13(14(18)20-5)11-17(10-12)15(19)21-16(2,3)4/h6-7,12-13H,8-11H2,1-5H3/b7-6+
InChIKeyMSGYXZJKKGETKA-VOTSOKGWSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.00
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 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate
CID 167069036
1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate
CID 177236610
2-O-tert-butyl 6-O-methyl (1S,4R,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 12110922
2,6-Dimethyl 2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 14110890
2-O-tert-butyl 6-O-methyl 2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 15730583
Tert-butyl 3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 17900690
1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoyl]piperidine-3-carboxylic acid
CID 22466225
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperidine-3-carboxylic acid
CID 22597959
Tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
CID 22902104
2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 23252928
(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoyl]piperidine-3-carboxylic acid
CID 53902252
(3R,4R)-1-tert-butyloxycarbonyl-4-(2-methoxycarbonylethyl)-3-vinylpiperidine
CID 54031485

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate (CID 11403752) is 1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate is C/C=C/CC1CC(C(=O)OC)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate?
The InChIKey is MSGYXZJKKGETKA-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-7-8-12-9-13(14(18)20-5)11-17(10-12)15(19)21-16(2,3)4/h6-7,12-13H,8-11H2,1-5H3/b7-6+.
What are the key properties of 1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.00, 3 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-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 11403752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).