tert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate

C18H33NO3 — CID 71164999

IUPACtert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate
SMILESCCCCOC/C=C\CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H33NO3/c1-5-6-14-21-15-8-7-9-16-10-12-19(13-11-16)17(20)22-18(2,3)4/h7-8,16H,5-6,9-15H2,1-4H3/b8-7-
InChIKeyUXSJEQBVXOASOI-FPLPWBNLSA-N
MW311.47 g/mol
LogP4.40
Rot. Bonds7

About tert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate

tert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate (PubChem CID 71164999) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate
PubChem CID71164999
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nametert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate
SMILESCCCCOC/C=C\CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H33NO3/c1-5-6-14-21-15-8-7-9-16-10-12-19(13-11-16)17(20)22-18(2,3)4/h7-8,16H,5-6,9-15H2,1-4H3/b8-7-
InChIKeyUXSJEQBVXOASOI-FPLPWBNLSA-N
XLogP4.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.40
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-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate (CID 71164999) is tert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate is CCCCOC/C=C\CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate?
The InChIKey is UXSJEQBVXOASOI-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H33NO3/c1-5-6-14-21-15-8-7-9-16-10-12-19(13-11-16)17(20)22-18(2,3)4/h7-8,16H,5-6,9-15H2,1-4H3/b8-7-.
What are the key properties of tert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 71164999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).