ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate

C13H20N2O2 — CID 11869551

IUPACethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1C[C@@H](C)N(C)C[C@@H]1C
InChIInChI=1S/C13H20N2O2/c1-5-17-13(16)12(7-14)11-6-10(3)15(4)8-9(11)2/h9-10H,5-6,8H2,1-4H3/t9-,10+/m0/s1
InChIKeyBDKQNXZHEKKITA-VHSXEESVSA-N
MW236.31 g/mol
LogP1.73
Rot. Bonds2

About ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate

ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate (PubChem CID 11869551) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate
PubChem CID11869551
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1C[C@@H](C)N(C)C[C@@H]1C
InChIInChI=1S/C13H20N2O2/c1-5-17-13(16)12(7-14)11-6-10(3)15(4)8-9(11)2/h9-10H,5-6,8H2,1-4H3/t9-,10+/m0/s1
InChIKeyBDKQNXZHEKKITA-VHSXEESVSA-N
XLogP1.73
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate (CID 11869551) is ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate is CCOC(=O)C(C#N)=C1C[C@@H](C)N(C)C[C@@H]1C.
What is the InChIKey of ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate?
The InChIKey is BDKQNXZHEKKITA-VHSXEESVSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-17-13(16)12(7-14)11-6-10(3)15(4)8-9(11)2/h9-10H,5-6,8H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate?
ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate has a molecular weight of 236.31 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate is sourced from PubChem (CID 11869551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).