ethyl 1-but-2-ynylpiperidine-2-carboxylate

C12H19NO2 — CID 79006426

IUPACethyl 1-but-2-ynylpiperidine-2-carboxylate
SMILESCC#CCN1CCCCC1C(=O)OCC
InChIInChI=1S/C12H19NO2/c1-3-5-9-13-10-7-6-8-11(13)12(14)15-4-2/h11H,4,6-10H2,1-2H3
InChIKeyICSNCJBTVAHZJG-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.43
Rot. Bonds3

About ethyl 1-but-2-ynylpiperidine-2-carboxylate

ethyl 1-but-2-ynylpiperidine-2-carboxylate (PubChem CID 79006426) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 1-but-2-ynylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-but-2-ynylpiperidine-2-carboxylate
PubChem CID79006426
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 1-but-2-ynylpiperidine-2-carboxylate
SMILESCC#CCN1CCCCC1C(=O)OCC
InChIInChI=1S/C12H19NO2/c1-3-5-9-13-10-7-6-8-11(13)12(14)15-4-2/h11H,4,6-10H2,1-2H3
InChIKeyICSNCJBTVAHZJG-UHFFFAOYSA-N
XLogP1.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.43
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

ethyl 1-(2,2,2-trifluoroethyl)piperidine-2-carboxylate
CID 115280563
ethyl (2R)-1-[2-(diethylamino)-2-oxoethyl]piperidine-2-carboxylate
CID 94822878
ethyl 1-(2-hydroxypropyl)piperidine-2-carboxylate
CID 115538768
ethyl 1-(2-bromoprop-2-enyl)piperidine-2-carboxylate
CID 78968925
ethyl 1-(3,3-dimethylbutyl)piperidine-2-carboxylate
CID 78915222
ethyl (2R)-1-chloropiperidine-2-carboxylate
CID 124514605
ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate
CID 112561825
ethyl 1-(3-amino-2-ethoxypropyl)piperidine-2-carboxylate
CID 115538704
ethyl 1-[3-(methylamino)-3-oxopropyl]piperidine-2-carboxylate
CID 115280651
ethyl 1-[2-(2-hydroxyethoxy)ethyl]piperidine-2-carboxylate
CID 78994229
CID 59417753
CID 59417753
ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62028766

Frequently Asked Questions

What is the IUPAC name of ethyl 1-but-2-ynylpiperidine-2-carboxylate?
The IUPAC name of ethyl 1-but-2-ynylpiperidine-2-carboxylate (CID 79006426) is ethyl 1-but-2-ynylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-but-2-ynylpiperidine-2-carboxylate?
The canonical SMILES for ethyl 1-but-2-ynylpiperidine-2-carboxylate is CC#CCN1CCCCC1C(=O)OCC.
What is the InChIKey of ethyl 1-but-2-ynylpiperidine-2-carboxylate?
The InChIKey is ICSNCJBTVAHZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-5-9-13-10-7-6-8-11(13)12(14)15-4-2/h11H,4,6-10H2,1-2H3.
What are the key properties of ethyl 1-but-2-ynylpiperidine-2-carboxylate?
ethyl 1-but-2-ynylpiperidine-2-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-but-2-ynylpiperidine-2-carboxylate is sourced from PubChem (CID 79006426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).