1-O-tert-butyl 4-O-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate

C17H29NO4 — CID 58478433

IUPAC1-O-tert-butyl 4-O-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate
SMILESC=CCCC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO4/c1-6-8-9-17(14(19)21-7-2)10-12-18(13-11-17)15(20)22-16(3,4)5/h6H,1,7-13H2,2-5H3
InChIKeyAYVKBQLRHRZMFL-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.53
Rot. Bonds5

About 1-O-tert-butyl 4-O-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate (PubChem CID 58478433) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate
PubChem CID58478433
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate
SMILESC=CCCC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO4/c1-6-8-9-17(14(19)21-7-2)10-12-18(13-11-17)15(20)22-16(3,4)5/h6H,1,7-13H2,2-5H3
InChIKeyAYVKBQLRHRZMFL-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate (CID 58478433) is 1-O-tert-butyl 4-O-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate is C=CCCC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate?
The InChIKey is AYVKBQLRHRZMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-6-8-9-17(14(19)21-7-2)10-12-18(13-11-17)15(20)22-16(3,4)5/h6H,1,7-13H2,2-5H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.53, 5 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-ethyl 4-but-3-enylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 58478433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).