ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate

C12H19NO2 — CID 10822303

IUPACethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate
SMILESCCOC(=O)C[C@@]1(C#N)CCC[C@@H](C)C1
InChIInChI=1S/C12H19NO2/c1-3-15-11(14)8-12(9-13)6-4-5-10(2)7-12/h10H,3-8H2,1-2H3/t10-,12-/m1/s1
InChIKeyYNXYXLVFOJLWJC-ZYHUDNBSSA-N
MW209.29 g/mol
LogP2.66
Rot. Bonds3

About ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate

ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate (PubChem CID 10822303) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate
PubChem CID10822303
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate
SMILESCCOC(=O)C[C@@]1(C#N)CCC[C@@H](C)C1
InChIInChI=1S/C12H19NO2/c1-3-15-11(14)8-12(9-13)6-4-5-10(2)7-12/h10H,3-8H2,1-2H3/t10-,12-/m1/s1
InChIKeyYNXYXLVFOJLWJC-ZYHUDNBSSA-N
XLogP2.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate (CID 10822303) is ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate is CCOC(=O)C[C@@]1(C#N)CCC[C@@H](C)C1.
What is the InChIKey of ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate?
The InChIKey is YNXYXLVFOJLWJC-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-15-11(14)8-12(9-13)6-4-5-10(2)7-12/h10H,3-8H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate?
ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate has a molecular weight of 209.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]acetate is sourced from PubChem (CID 10822303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).