tert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate

C19H35NO3 — CID 107007739

IUPACtert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate
SMILESC=CCCCCCOC1(CC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H35NO3/c1-6-8-9-10-11-16-22-19(7-2)12-14-20(15-13-19)17(21)23-18(3,4)5/h6H,1,7-16H2,2-5H3
InChIKeyYUYYAZZRNXCCJD-UHFFFAOYSA-N
MW325.49 g/mol
LogP4.93
Rot. Bonds8

About tert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate

tert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate (PubChem CID 107007739) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate
PubChem CID107007739
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Nametert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate
SMILESC=CCCCCCOC1(CC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H35NO3/c1-6-8-9-10-11-16-22-19(7-2)12-14-20(15-13-19)17(21)23-18(3,4)5/h6H,1,7-16H2,2-5H3
InChIKeyYUYYAZZRNXCCJD-UHFFFAOYSA-N
XLogP4.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate (CID 107007739) is tert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate is C=CCCCCCOC1(CC)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate?
The InChIKey is YUYYAZZRNXCCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO3/c1-6-8-9-10-11-16-22-19(7-2)12-14-20(15-13-19)17(21)23-18(3,4)5/h6H,1,7-16H2,2-5H3.
What are the key properties of tert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate?
tert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate has a molecular weight of 325.49 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-4-hept-6-enoxypiperidine-1-carboxylate is sourced from PubChem (CID 107007739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).