ethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate

C13H23NO2 — CID 104967846

IUPACethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate
SMILESC=C(CN1[C@H](C)CCC[C@@H]1C)C(=O)OCC
InChIInChI=1S/C13H23NO2/c1-5-16-13(15)10(2)9-14-11(3)7-6-8-12(14)4/h11-12H,2,5-9H2,1,3-4H3/t11-,12+
InChIKeyHYQBFIUCFYOEKV-TXEJJXNPSA-N
MW225.33 g/mol
LogP2.37
Rot. Bonds4

About ethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate

ethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate (PubChem CID 104967846) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate
PubChem CID104967846
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate
SMILESC=C(CN1[C@H](C)CCC[C@@H]1C)C(=O)OCC
InChIInChI=1S/C13H23NO2/c1-5-16-13(15)10(2)9-14-11(3)7-6-8-12(14)4/h11-12H,2,5-9H2,1,3-4H3/t11-,12+
InChIKeyHYQBFIUCFYOEKV-TXEJJXNPSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate (CID 104967846) is ethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate is C=C(CN1[C@H](C)CCC[C@@H]1C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate?
The InChIKey is HYQBFIUCFYOEKV-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-16-13(15)10(2)9-14-11(3)7-6-8-12(14)4/h11-12H,2,5-9H2,1,3-4H3/t11-,12+.
What are the key properties of ethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate?
ethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate has a molecular weight of 225.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate is sourced from PubChem (CID 104967846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).