ethyl 1-prop-2-ynylpiperidine-4-carboxylate

C11H17NO2 — CID 20754609

IUPACethyl 1-prop-2-ynylpiperidine-4-carboxylate
SMILESC#CCN1CCC(C(=O)OCC)CC1
InChIInChI=1S/C11H17NO2/c1-3-7-12-8-5-10(6-9-12)11(13)14-4-2/h1,10H,4-9H2,2H3
InChIKeyJUSOQWCRQRDWKL-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.89
Rot. Bonds3

About ethyl 1-prop-2-ynylpiperidine-4-carboxylate

ethyl 1-prop-2-ynylpiperidine-4-carboxylate (PubChem CID 20754609) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl 1-prop-2-ynylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-prop-2-ynylpiperidine-4-carboxylate
PubChem CID20754609
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl 1-prop-2-ynylpiperidine-4-carboxylate
SMILESC#CCN1CCC(C(=O)OCC)CC1
InChIInChI=1S/C11H17NO2/c1-3-7-12-8-5-10(6-9-12)11(13)14-4-2/h1,10H,4-9H2,2H3
InChIKeyJUSOQWCRQRDWKL-UHFFFAOYSA-N
XLogP0.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.89
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-methylpiperidine-4-carboxylate
CID 11062856
Methyl 1-Methyl-4-piperidinecarboxylate
CID 3616844
N-[18F]Fluoroethylpiperidin-4ylmethyl acetate
CID 46172914
[1-(2-Fluoroethyl)piperidin-4-yl]methyl butanoate
CID 10105300
[1-(2-Fluoroethyl)piperidin-4-yl]methyl acetate
CID 11820197
Ethyl 4-(piperidin-1-yl)butanoate
CID 14044356
Ethyl 1-acetylpiperidine-4-carboxylate
CID 690430
Ethyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
CID 670003
4-Ethyl 1-methyl piperidine-1,4-dicarboxylate
CID 16641058
Piperidinium, 1,1-dimethyl-4-(hydroxymethyl)-, iodide, acetate
CID 3038581
N-Methylisonipecotic acid, ethyl ester, hydrochloride
CID 52991957
Tert-butyl 1-(prop-2-yn-1-yl)piperidine-4-carboxylate
CID 126454918

Frequently Asked Questions

What is the IUPAC name of ethyl 1-prop-2-ynylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-prop-2-ynylpiperidine-4-carboxylate (CID 20754609) is ethyl 1-prop-2-ynylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-prop-2-ynylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-prop-2-ynylpiperidine-4-carboxylate is C#CCN1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-prop-2-ynylpiperidine-4-carboxylate?
The InChIKey is JUSOQWCRQRDWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-7-12-8-5-10(6-9-12)11(13)14-4-2/h1,10H,4-9H2,2H3.
What are the key properties of ethyl 1-prop-2-ynylpiperidine-4-carboxylate?
ethyl 1-prop-2-ynylpiperidine-4-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-prop-2-ynylpiperidine-4-carboxylate is sourced from PubChem (CID 20754609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).