tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate

C13H21NO2 — CID 18187546

IUPACtert-butyl 4-prop-2-ynylpiperidine-1-carboxylate
SMILESC#CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21NO2/c1-5-6-11-7-9-14(10-8-11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3
InChIKeyCHTFWVDBUXUMCE-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.66
Rot. Bonds1

About tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate

tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate (PubChem CID 18187546) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-prop-2-ynylpiperidine-1-carboxylate
PubChem CID18187546
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl 4-prop-2-ynylpiperidine-1-carboxylate
SMILESC#CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21NO2/c1-5-6-11-7-9-14(10-8-11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3
InChIKeyCHTFWVDBUXUMCE-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate (CID 18187546) is tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate is C#CCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate?
The InChIKey is CHTFWVDBUXUMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-6-11-7-9-14(10-8-11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3.
What are the key properties of tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate?
tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate is sourced from PubChem (CID 18187546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).