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

C15H20N2O4 — CID 100994091

IUPACethyl (1S,2R,3R,4S)-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-PAPYEOQZSA-N
MW292.34 g/mol
LogP1.34
Rot. Bonds4

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

ethyl (1S,2R,3R,4S)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate (PubChem CID 100994091) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4S)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4S)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate
PubChem CID100994091
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl (1S,2R,3R,4S)-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-PAPYEOQZSA-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

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

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Related Compounds

CID 135006161
CID 135006161
CID 135041661
CID 135041661
CID 135041733
CID 135041733
CID 15438726
CID 15438726
CID 252842
CID 252842
CID 10803573
CID 10803573
CID 11230213
CID 11230213
CID 100994090
CID 100994090
CID 100994092
CID 100994092
CID 100994093
CID 100994093
CID 102297520
CID 102297520

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,4S)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,4S)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate (CID 100994091) is ethyl (1S,2R,3R,4S)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4S)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4S)-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,4S)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate?
The InChIKey is ROMLJLWVQGMPQN-PAPYEOQZSA-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,4S)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate?
ethyl (1S,2R,3R,4S)-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,4S)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 100994091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).