tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate

C15H23NO2 — CID 123239181

IUPACtert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate
SMILESC#CC1CC1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H23NO2/c1-5-11-10-13(11)12-6-8-16(9-7-12)14(17)18-15(2,3)4/h1,11-13H,6-10H2,2-4H3
InChIKeyHQCJRTUOBBPEJP-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.90
Rot. Bonds1

About tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate

tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate (PubChem CID 123239181) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate
PubChem CID123239181
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nametert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate
SMILESC#CC1CC1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H23NO2/c1-5-11-10-13(11)12-6-8-16(9-7-12)14(17)18-15(2,3)4/h1,11-13H,6-10H2,2-4H3
InChIKeyHQCJRTUOBBPEJP-UHFFFAOYSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128555
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]piperidine-1-carboxylate
CID 135344448
tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate
CID 86717780
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
CID 165470903
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277
tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate
CID 155218615
tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
CID 43652133
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
CID 170900277
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate (CID 123239181) is tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate is C#CC1CC1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate?
The InChIKey is HQCJRTUOBBPEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-11-10-13(11)12-6-8-16(9-7-12)14(17)18-15(2,3)4/h1,11-13H,6-10H2,2-4H3.
What are the key properties of tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate?
tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate has a molecular weight of 249.35 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate is sourced from PubChem (CID 123239181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).