ethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate

C15H20N2O4 — CID 100994093

IUPACethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)CC[C@@H](O)[C@@](C)(C#N)[C@H]1CC(C)=O
InChIInChI=1S/C15H20N2O4/c1-4-21-13(20)15(9-17)6-5-12(19)14(3,8-16)11(15)7-10(2)18/h11-12,19H,4-7H2,1-3H3/t11-,12-,14+,15-/m1/s1
InChIKeyROMLJLWVQGMPQN-RJZRQDKASA-N
MW292.34 g/mol
LogP1.34
Rot. Bonds4

About ethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate

ethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate (PubChem CID 100994093) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate
PubChem CID100994093
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)CC[C@@H](O)[C@@](C)(C#N)[C@H]1CC(C)=O
InChIInChI=1S/C15H20N2O4/c1-4-21-13(20)15(9-17)6-5-12(19)14(3,8-16)11(15)7-10(2)18/h11-12,19H,4-7H2,1-3H3/t11-,12-,14+,15-/m1/s1
InChIKeyROMLJLWVQGMPQN-RJZRQDKASA-N
XLogP1.34
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate (CID 100994093) is ethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate is CCOC(=O)[C@@]1(C#N)CC[C@@H](O)[C@@](C)(C#N)[C@H]1CC(C)=O.
What is the InChIKey of ethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate?
The InChIKey is ROMLJLWVQGMPQN-RJZRQDKASA-N. The full InChI is InChI=1S/C15H20N2O4/c1-4-21-13(20)15(9-17)6-5-12(19)14(3,8-16)11(15)7-10(2)18/h11-12,19H,4-7H2,1-3H3/t11-,12-,14+,15-/m1/s1.
What are the key properties of ethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate?
ethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,4R)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 100994093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).