ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate

C13H23NO2 — CID 44827929

IUPACethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate
SMILESC/C=C(\C)CN1CCCC(C(=O)OCC)C1
InChIInChI=1S/C13H23NO2/c1-4-11(3)9-14-8-6-7-12(10-14)13(15)16-5-2/h4,12H,5-10H2,1-3H3/b11-4+
InChIKeyGMZVPXMZYTTWMR-NYYWCZLTSA-N
MW225.33 g/mol
LogP2.23
Rot. Bonds4

About ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate

ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate (PubChem CID 44827929) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate
PubChem CID44827929
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate
SMILESC/C=C(\C)CN1CCCC(C(=O)OCC)C1
InChIInChI=1S/C13H23NO2/c1-4-11(3)9-14-8-6-7-12(10-14)13(15)16-5-2/h4,12H,5-10H2,1-3H3/b11-4+
InChIKeyGMZVPXMZYTTWMR-NYYWCZLTSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
1-(2-methylbut-2-enyl)piperidine-3-carboxamide
CID 2845933
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl (3R)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 81338286
ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate
CID 115538052
ethyl (3R)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 81339277
ethyl (3S)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 81339366
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
ethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate
CID 81339260
ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate
CID 114448848
3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid
CID 106484520

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate (CID 44827929) is ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate is C/C=C(\C)CN1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate?
The InChIKey is GMZVPXMZYTTWMR-NYYWCZLTSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-11(3)9-14-8-6-7-12(10-14)13(15)16-5-2/h4,12H,5-10H2,1-3H3/b11-4+.
What are the key properties of ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate?
ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 44827929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).