cis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate

C13H19NO4 — CID 15438726

IUPACcis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C#N)CC[C@](C)(O)[C@H](C(C)=O)C1
InChIInChI=1S/C13H19NO4/c1-4-18-11(16)13(8-14)6-5-12(3,17)10(7-13)9(2)15/h10,17H,4-7H2,1-3H3/t10-,12-,13?/m0/s1
InChIKeyAMOGPMRWYQJEHF-QDYONFDCSA-N
MW253.30 g/mol
LogP1.20
Rot. Bonds3

About cis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate

cis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate (PubChem CID 15438726) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is cis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate
PubChem CID15438726
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namecis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C#N)CC[C@](C)(O)[C@H](C(C)=O)C1
InChIInChI=1S/C13H19NO4/c1-4-18-11(16)13(8-14)6-5-12(3,17)10(7-13)9(2)15/h10,17H,4-7H2,1-3H3/t10-,12-,13?/m0/s1
InChIKeyAMOGPMRWYQJEHF-QDYONFDCSA-N
XLogP1.20
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate (CID 15438726) is cis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C#N)CC[C@](C)(O)[C@H](C(C)=O)C1.
What is the InChIKey of cis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate?
The InChIKey is AMOGPMRWYQJEHF-QDYONFDCSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-18-11(16)13(8-14)6-5-12(3,17)10(7-13)9(2)15/h10,17H,4-7H2,1-3H3/t10-,12-,13?/m0/s1.
What are the key properties of cis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate?
cis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (3R,4S)-3-acetyl-1-cyano-4-hydroxy-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 15438726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).