but-2-ynyl 4-ethylpiperidine-1-carboxylate

C12H19NO2 — CID 70798628

IUPACbut-2-ynyl 4-ethylpiperidine-1-carboxylate
SMILESCC#CCOC(=O)N1CCC(CC)CC1
InChIInChI=1S/C12H19NO2/c1-3-5-10-15-12(14)13-8-6-11(4-2)7-9-13/h11H,4,6-10H2,1-2H3
InChIKeyZMRBNWXKKRRZIN-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.27
Rot. Bonds2

About but-2-ynyl 4-ethylpiperidine-1-carboxylate

but-2-ynyl 4-ethylpiperidine-1-carboxylate (PubChem CID 70798628) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is but-2-ynyl 4-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 4-ethylpiperidine-1-carboxylate
PubChem CID70798628
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namebut-2-ynyl 4-ethylpiperidine-1-carboxylate
SMILESCC#CCOC(=O)N1CCC(CC)CC1
InChIInChI=1S/C12H19NO2/c1-3-5-10-15-12(14)13-8-6-11(4-2)7-9-13/h11H,4,6-10H2,1-2H3
InChIKeyZMRBNWXKKRRZIN-UHFFFAOYSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.27
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

but-2-ynyl pyrrolidine-1-carboxylate
CID 141248106
2-methoxyethyl 4-ethylpiperidine-1-carboxylate
CID 70658235
propan-2-yl 4-pent-3-ynylpiperidine-1-carboxylate
CID 67133661
1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one
CID 130157704
tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate
CID 154957626
1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one
CID 127015121
methylaminomethyl 3-ethylpyrrolidine-1-carboxylate
CID 171073093
N-but-2-ynyl-4-(sulfamoylmethyl)piperidine-1-carboxamide
CID 167928795
1-(4-ethylpiperidin-1-yl)-2-fluoroprop-2-en-1-one
CID 176982005
but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 143776520
4-ethyl-1-prop-1-en-2-ylpiperidine
CID 142170735
ethyl 4-(4-hydroxybutyl)piperidine-1-carboxylate
CID 19748294

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 4-ethylpiperidine-1-carboxylate?
The IUPAC name of but-2-ynyl 4-ethylpiperidine-1-carboxylate (CID 70798628) is but-2-ynyl 4-ethylpiperidine-1-carboxylate.
What is the SMILES notation for but-2-ynyl 4-ethylpiperidine-1-carboxylate?
The canonical SMILES for but-2-ynyl 4-ethylpiperidine-1-carboxylate is CC#CCOC(=O)N1CCC(CC)CC1.
What is the InChIKey of but-2-ynyl 4-ethylpiperidine-1-carboxylate?
The InChIKey is ZMRBNWXKKRRZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-5-10-15-12(14)13-8-6-11(4-2)7-9-13/h11H,4,6-10H2,1-2H3.
What are the key properties of but-2-ynyl 4-ethylpiperidine-1-carboxylate?
but-2-ynyl 4-ethylpiperidine-1-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 4-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 70798628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).