tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate

C18H30N2O2 — CID 155218615

IUPACtert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate
SMILESC#CC1CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H30N2O2/c1-5-15-6-10-19(11-7-15)14-16-8-12-20(13-9-16)17(21)22-18(2,3)4/h1,15-16H,6-14H2,2-4H3
InChIKeyLKIKYOMXOOMCSA-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.98
Rot. Bonds2

About tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 155218615) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate
PubChem CID155218615
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Nametert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate
SMILESC#CC1CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H30N2O2/c1-5-15-6-10-19(11-7-15)14-16-8-12-20(13-9-16)17(21)22-18(2,3)4/h1,15-16H,6-14H2,2-4H3
InChIKeyLKIKYOMXOOMCSA-UHFFFAOYSA-N
XLogP2.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 111113950
tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176580703
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277
tert-butyl 4-[[(3R)-3-sulfanylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 147380366
tert-butyl 4-[[1-(methoxymethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761030
tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 174199243
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 110019957
tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate
CID 141128389
tert-butyl 4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-1-carboxylate
CID 47451409
tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
CID 170900277
tert-butyl 4-[(1-cyclohexylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 166459229

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate (CID 155218615) is tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate is C#CC1CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is LKIKYOMXOOMCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-5-15-6-10-19(11-7-15)14-16-8-12-20(13-9-16)17(21)22-18(2,3)4/h1,15-16H,6-14H2,2-4H3.
What are the key properties of tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155218615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).