1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate

C17H29NO4 — CID 175346524

IUPAC1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate
SMILESCC(C)=CCOC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO4/c1-13(2)7-12-21-14(19)17(6)8-10-18(11-9-17)15(20)22-16(3,4)5/h7H,8-12H2,1-6H3
InChIKeyHQELHSIBIQUBCS-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.53
Rot. Bonds3

About 1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate (PubChem CID 175346524) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate
PubChem CID175346524
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate
SMILESCC(C)=CCOC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO4/c1-13(2)7-12-21-14(19)17(6)8-10-18(11-9-17)15(20)22-16(3,4)5/h7H,8-12H2,1-6H3
InChIKeyHQELHSIBIQUBCS-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.53
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 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1,4-dioxane
CID 174806734
tert-butyl 4-(2-aminoacetyl)-4-methylpiperidine-1-carboxylate
CID 115047873
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 86719232
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 121418713
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate (CID 175346524) is 1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate is CC(C)=CCOC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate?
The InChIKey is HQELHSIBIQUBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-13(2)7-12-21-14(19)17(6)8-10-18(11-9-17)15(20)22-16(3,4)5/h7H,8-12H2,1-6H3.
What are the key properties of 1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.53, 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 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 175346524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).