tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride

C20H26ClNO5 — CID 157375996

IUPACtert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride
SMILESC#CCCC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O.C#CCCC(=O)Cl
InChIInChI=1S/C15H21NO4.C5H5ClO/c1-5-6-7-12(17)11-10-16(9-8-13(11)18)14(19)20-15(2,3)4;1-2-3-4-5(6)7/h1,11H,6-10H2,2-4H3;1H,3-4H2
InChIKeyBKIHWYFFDKDFQL-UHFFFAOYSA-N
MW395.88 g/mol
LogP2.96
Rot. Bonds5

About tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride

tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride (PubChem CID 157375996) has the molecular formula C20H26ClNO5 and a molecular weight of 395.88 g/mol. Its IUPAC name is tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride.

Molecular Properties

Compound Nametert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride
PubChem CID157375996
Molecular FormulaC20H26ClNO5
Molecular Weight395.88 g/mol
Exact Mass395.15
IUPAC Nametert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride
SMILESC#CCCC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O.C#CCCC(=O)Cl
InChIInChI=1S/C15H21NO4.C5H5ClO/c1-5-6-7-12(17)11-10-16(9-8-13(11)18)14(19)20-15(2,3)4;1-2-3-4-5(6)7/h1,11H,6-10H2,2-4H3;1H,3-4H2
InChIKeyBKIHWYFFDKDFQL-UHFFFAOYSA-N
XLogP2.96
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate
CID 23553895
tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate
CID 59333761
tert-butyl 3-(cyclobutanecarbonyl)-4-oxopiperidine-1-carboxylate
CID 121435468
tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
CID 98047446
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl 4-oxo-3-pentan-3-ylpiperidine-1-carboxylate
CID 114451383
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 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate
CID 114451401
tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate
CID 67382864
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470
tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate
CID 59333808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride?
The IUPAC name of tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride (CID 157375996) is tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride.
What is the SMILES notation for tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride?
The canonical SMILES for tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride is C#CCCC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O.C#CCCC(=O)Cl.
What is the InChIKey of tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride?
The InChIKey is BKIHWYFFDKDFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4.C5H5ClO/c1-5-6-7-12(17)11-10-16(9-8-13(11)18)14(19)20-15(2,3)4;1-2-3-4-5(6)7/h1,11H,6-10H2,2-4H3;1H,3-4H2.
What are the key properties of tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride?
tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride has a molecular weight of 395.88 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride is sourced from PubChem (CID 157375996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).