tert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate

C18H31NO4 — CID 46849343

IUPACtert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate
SMILESCCCC/C(=C\C1CCCCN1C(=O)OC(C)(C)C)OC(C)=O
InChIInChI=1S/C18H31NO4/c1-6-7-11-16(22-14(2)20)13-15-10-8-9-12-19(15)17(21)23-18(3,4)5/h13,15H,6-12H2,1-5H3/b16-13+
InChIKeyXGLPGYDREOULMS-DTQAZKPQSA-N
MW325.45 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate

tert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate (PubChem CID 46849343) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate
PubChem CID46849343
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nametert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate
SMILESCCCC/C(=C\C1CCCCN1C(=O)OC(C)(C)C)OC(C)=O
InChIInChI=1S/C18H31NO4/c1-6-7-11-16(22-14(2)20)13-15-10-8-9-12-19(15)17(21)23-18(3,4)5/h13,15H,6-12H2,1-5H3/b16-13+
InChIKeyXGLPGYDREOULMS-DTQAZKPQSA-N
XLogP4.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-Boc-2-(cis-1-Propenyl)Piperidine
CID 67498933
tert-butyl (2R)-2-[(E)-prop-1-enyl]piperidine-1-carboxylate
CID 124490920
tert-butyl 2-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 162398405
tert-butyl (2S)-2-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 162399040
tert-butyl 2-[(E)-prop-1-enyl]piperidine-1-carboxylate
CID 22620180
tert-butyl (2R,6S)-2-methyl-6-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 18717999
tert-butyl 2-methyl-6-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 22620191
tert-butyl 2-[(E)-but-1-enyl]piperidine-1-carboxylate
CID 22620195
tert-butyl (2R,6S)-2-methyl-6-pent-1-enylpiperidine-1-carboxylate
CID 67498450
trans-N-Boc-2-(1-pentenyl)-6-methylpiperidine
CID 67498452
tert-butyl 2-[(E)-hept-1-enyl]piperidine-1-carboxylate
CID 67498715
N-Boc-2-(cis-1-Heptenyl)Piperidine
CID 67498718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate (CID 46849343) is tert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate is CCCC/C(=C\C1CCCCN1C(=O)OC(C)(C)C)OC(C)=O.
What is the InChIKey of tert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate?
The InChIKey is XGLPGYDREOULMS-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H31NO4/c1-6-7-11-16(22-14(2)20)13-15-10-8-9-12-19(15)17(21)23-18(3,4)5/h13,15H,6-12H2,1-5H3/b16-13+.
What are the key properties of tert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate?
tert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-2-acetyloxyhex-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 46849343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).