prop-2-ynyl 4-oxopiperidine-1-carboxylate

C9H11NO3 — CID 86010678

IUPACprop-2-ynyl 4-oxopiperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(=O)CC1
InChIInChI=1S/C9H11NO3/c1-2-7-13-9(12)10-5-3-8(11)4-6-10/h1H,3-7H2
InChIKeyHSKFOOZSSVHVRG-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.42
Rot. Bonds1

About prop-2-ynyl 4-oxopiperidine-1-carboxylate

prop-2-ynyl 4-oxopiperidine-1-carboxylate (PubChem CID 86010678) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is prop-2-ynyl 4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-oxopiperidine-1-carboxylate
PubChem CID86010678
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nameprop-2-ynyl 4-oxopiperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(=O)CC1
InChIInChI=1S/C9H11NO3/c1-2-7-13-9(12)10-5-3-8(11)4-6-10/h1H,3-7H2
InChIKeyHSKFOOZSSVHVRG-UHFFFAOYSA-N
XLogP0.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-oxopiperidine-1-carboxylate?
The IUPAC name of prop-2-ynyl 4-oxopiperidine-1-carboxylate (CID 86010678) is prop-2-ynyl 4-oxopiperidine-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-oxopiperidine-1-carboxylate?
The canonical SMILES for prop-2-ynyl 4-oxopiperidine-1-carboxylate is C#CCOC(=O)N1CCC(=O)CC1.
What is the InChIKey of prop-2-ynyl 4-oxopiperidine-1-carboxylate?
The InChIKey is HSKFOOZSSVHVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-2-7-13-9(12)10-5-3-8(11)4-6-10/h1H,3-7H2.
What are the key properties of prop-2-ynyl 4-oxopiperidine-1-carboxylate?
prop-2-ynyl 4-oxopiperidine-1-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 86010678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).