but-3-ynyl 4-oxopiperidine-1-carboxylate

C10H13NO3 — CID 15665591

IUPACbut-3-ynyl 4-oxopiperidine-1-carboxylate
SMILESC#CCCOC(=O)N1CCC(=O)CC1
InChIInChI=1S/C10H13NO3/c1-2-3-8-14-10(13)11-6-4-9(12)5-7-11/h1H,3-8H2
InChIKeyDAVFUOQIWNMXHQ-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.81
Rot. Bonds2

About but-3-ynyl 4-oxopiperidine-1-carboxylate

but-3-ynyl 4-oxopiperidine-1-carboxylate (PubChem CID 15665591) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is but-3-ynyl 4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebut-3-ynyl 4-oxopiperidine-1-carboxylate
PubChem CID15665591
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namebut-3-ynyl 4-oxopiperidine-1-carboxylate
SMILESC#CCCOC(=O)N1CCC(=O)CC1
InChIInChI=1S/C10H13NO3/c1-2-3-8-14-10(13)11-6-4-9(12)5-7-11/h1H,3-8H2
InChIKeyDAVFUOQIWNMXHQ-UHFFFAOYSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 4-oxopiperidine-1-carboxylate?
The IUPAC name of but-3-ynyl 4-oxopiperidine-1-carboxylate (CID 15665591) is but-3-ynyl 4-oxopiperidine-1-carboxylate.
What is the SMILES notation for but-3-ynyl 4-oxopiperidine-1-carboxylate?
The canonical SMILES for but-3-ynyl 4-oxopiperidine-1-carboxylate is C#CCCOC(=O)N1CCC(=O)CC1.
What is the InChIKey of but-3-ynyl 4-oxopiperidine-1-carboxylate?
The InChIKey is DAVFUOQIWNMXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-3-8-14-10(13)11-6-4-9(12)5-7-11/h1H,3-8H2.
What are the key properties of but-3-ynyl 4-oxopiperidine-1-carboxylate?
but-3-ynyl 4-oxopiperidine-1-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 15665591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).