tert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate

C14H22N2O3 — CID 25478174

IUPACtert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate
SMILESC#CCNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H22N2O3/c1-5-8-15-12(17)11-6-9-16(10-7-11)13(18)19-14(2,3)4/h1,11H,6-10H2,2-4H3,(H,15,17)
InChIKeyXYNQIICDAJZIHK-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.38
Rot. Bonds2

About tert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate

tert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate (PubChem CID 25478174) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate
PubChem CID25478174
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nametert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate
SMILESC#CCNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H22N2O3/c1-5-8-15-12(17)11-6-9-16(10-7-11)13(18)19-14(2,3)4/h1,11H,6-10H2,2-4H3,(H,15,17)
InChIKeyXYNQIICDAJZIHK-UHFFFAOYSA-N
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
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 tert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate (CID 25478174) is tert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate is C#CCNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is XYNQIICDAJZIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-5-8-15-12(17)11-6-9-16(10-7-11)13(18)19-14(2,3)4/h1,11H,6-10H2,2-4H3,(H,15,17).
What are the key properties of tert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(prop-2-ynylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 25478174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).