ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate

C14H21NO3 — CID 100985639

IUPACethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate
SMILESC=CCN1C(=O)CCC[C@]1(CC=C)C(=O)OCC
InChIInChI=1S/C14H21NO3/c1-4-9-14(13(17)18-6-3)10-7-8-12(16)15(14)11-5-2/h4-5H,1-2,6-11H2,3H3/t14-/m1/s1
InChIKeyRTKFHMNJLXRFDU-CQSZACIVSA-N
MW251.33 g/mol
LogP2.06
Rot. Bonds6

About ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate

ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate (PubChem CID 100985639) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate
PubChem CID100985639
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate
SMILESC=CCN1C(=O)CCC[C@]1(CC=C)C(=O)OCC
InChIInChI=1S/C14H21NO3/c1-4-9-14(13(17)18-6-3)10-7-8-12(16)15(14)11-5-2/h4-5H,1-2,6-11H2,3H3/t14-/m1/s1
InChIKeyRTKFHMNJLXRFDU-CQSZACIVSA-N
XLogP2.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.06
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

ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
ethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate
CID 102589554
ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
CID 71725973
ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate
CID 14200664
ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate
CID 138616102
diethyl 2-ethoxy-5-oxo-1-prop-2-enylpyrrolidine-3,3-dicarboxylate
CID 135019100
ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 138963660
9-(3-methoxypropanoyl)-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one
CID 97450555
ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate
CID 134348143
cis-ethyl (1R,2R)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 101032729
ethyl (1E)-N-hydroxy-2-oxo-1-prop-2-enylcyclopentane-1-carboximidate
CID 121005906

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate (CID 100985639) is ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate is C=CCN1C(=O)CCC[C@]1(CC=C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate?
The InChIKey is RTKFHMNJLXRFDU-CQSZACIVSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-9-14(13(17)18-6-3)10-7-8-12(16)15(14)11-5-2/h4-5H,1-2,6-11H2,3H3/t14-/m1/s1.
What are the key properties of ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate?
ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate is sourced from PubChem (CID 100985639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).