methyl 4-ethynylpiperidine-4-carboxylate

C9H13NO2 — CID 167730747

IUPACmethyl 4-ethynylpiperidine-4-carboxylate
SMILESC#CC1(C(=O)OC)CCNCC1
InChIInChI=1S/C9H13NO2/c1-3-9(8(11)12-2)4-6-10-7-5-9/h1,10H,4-7H2,2H3
InChIKeyCLZWCZYUCWBYJR-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.16
Rot. Bonds1

About methyl 4-ethynylpiperidine-4-carboxylate

methyl 4-ethynylpiperidine-4-carboxylate (PubChem CID 167730747) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl 4-ethynylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethynylpiperidine-4-carboxylate
PubChem CID167730747
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl 4-ethynylpiperidine-4-carboxylate
SMILESC#CC1(C(=O)OC)CCNCC1
InChIInChI=1S/C9H13NO2/c1-3-9(8(11)12-2)4-6-10-7-5-9/h1,10H,4-7H2,2H3
InChIKeyCLZWCZYUCWBYJR-UHFFFAOYSA-N
XLogP0.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-aminopiperidine-4-carboxylate
CID 22907215
4-ethynylpiperidin-4-ol
CID 19895580
methyl (3S)-3-methylpyrrolidine-3-carboxylate
CID 95020716
methyl 4-methyl-3-oxopiperidine-4-carboxylate
CID 84654077
methyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate
CID 56980346
cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate
CID 102262890
4-ethyl-N-methoxypiperidine-4-carboxamide
CID 64974919
methyl acetate;piperazine
CID 158594372
methyl (3R,4S)-3,4-dimethoxypiperidine-4-carboxylate;hydrochloride
CID 154577268
methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride
CID 135382656
methyl 1-(piperidine-4-carbonylamino)cycloheptane-1-carboxylate
CID 119279270
methyl (3R)-3-hydroxypiperidine-3-carboxylate
CID 86334558

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethynylpiperidine-4-carboxylate?
The IUPAC name of methyl 4-ethynylpiperidine-4-carboxylate (CID 167730747) is methyl 4-ethynylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-ethynylpiperidine-4-carboxylate?
The canonical SMILES for methyl 4-ethynylpiperidine-4-carboxylate is C#CC1(C(=O)OC)CCNCC1.
What is the InChIKey of methyl 4-ethynylpiperidine-4-carboxylate?
The InChIKey is CLZWCZYUCWBYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-9(8(11)12-2)4-6-10-7-5-9/h1,10H,4-7H2,2H3.
What are the key properties of methyl 4-ethynylpiperidine-4-carboxylate?
methyl 4-ethynylpiperidine-4-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethynylpiperidine-4-carboxylate is sourced from PubChem (CID 167730747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).