tert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate

C16H25NO4 — CID 23553895

IUPACtert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate
SMILESC#CCCC(OC)C1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C16H25NO4/c1-6-7-8-14(20-5)12-11-17(10-9-13(12)18)15(19)21-16(2,3)4/h1,12,14H,7-11H2,2-5H3
InChIKeyVYCGUZHTNKAFCG-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.24
Rot. Bonds4

About tert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate

tert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate (PubChem CID 23553895) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate
PubChem CID23553895
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate
SMILESC#CCCC(OC)C1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C16H25NO4/c1-6-7-8-14(20-5)12-11-17(10-9-13(12)18)15(19)21-16(2,3)4/h1,12,14H,7-11H2,2-5H3
InChIKeyVYCGUZHTNKAFCG-UHFFFAOYSA-N
XLogP2.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-oxo-3-pentan-3-ylpiperidine-1-carboxylate
CID 114451383
tert-butyl (3R)-3-[(1R)-1-hydroxy-2-methylpropyl]-4-oxopiperidine-1-carboxylate
CID 11975533
tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride
CID 157375996
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470
tert-butyl 3-(3-methylbutyl)-4-oxopiperidine-1-carboxylate
CID 114451438
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl 3-(2-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451413
tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 67334474
tert-butyl 4-oxo-3-propan-2-yloxypiperidine-1-carboxylate
CID 67548859
tert-butyl 3-(3-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451390
tert-butyl 4-oxo-3-trimethylsilylpiperidine-1-carboxylate
CID 146158103
acetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate
CID 159160322

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate (CID 23553895) is tert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate is C#CCCC(OC)C1CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of tert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate?
The InChIKey is VYCGUZHTNKAFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-7-8-14(20-5)12-11-17(10-9-13(12)18)15(19)21-16(2,3)4/h1,12,14H,7-11H2,2-5H3.
What are the key properties of tert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate?
tert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 23553895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).