ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate

C13H23NO2 — CID 114448848

IUPACethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate
SMILESC=C(C)CCN1CCCC(C(=O)OCC)C1
InChIInChI=1S/C13H23NO2/c1-4-16-13(15)12-6-5-8-14(10-12)9-7-11(2)3/h12H,2,4-10H2,1,3H3
InChIKeyZHARBMBBEQDCMQ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.23
Rot. Bonds5

About ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate

ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate (PubChem CID 114448848) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate
PubChem CID114448848
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate
SMILESC=C(C)CCN1CCCC(C(=O)OCC)C1
InChIInChI=1S/C13H23NO2/c1-4-16-13(15)12-6-5-8-14(10-12)9-7-11(2)3/h12H,2,4-10H2,1,3H3
InChIKeyZHARBMBBEQDCMQ-UHFFFAOYSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate
CID 104926803
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl 1-[3-oxo-3-(propan-2-ylamino)propyl]piperidine-3-carboxylate
CID 60750746
ethyl (3R)-1-[4-(dimethylamino)-4-oxobutyl]piperidine-3-carboxylate
CID 115538067
ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride
CID 117069127
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl 1-(2-cyclohexylethyl)piperidine-3-carboxylate
CID 113246394
ethyl 1-(3-hydroxy-3-methylbutyl)piperidine-3-carboxylate
CID 79316103
ethyl (3S)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidine-3-carboxylate
CID 103785584
ethyl 1-(3,3-dimethylpentyl)piperidine-3-carboxylate
CID 71096303

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate (CID 114448848) is ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate is C=C(C)CCN1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate?
The InChIKey is ZHARBMBBEQDCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-16-13(15)12-6-5-8-14(10-12)9-7-11(2)3/h12H,2,4-10H2,1,3H3.
What are the key properties of ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate?
ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate is sourced from PubChem (CID 114448848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).