dimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate

C18H24N2O5 — CID 97037244

IUPACdimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate
SMILESCOC(=O)[C@H](C#N)[C@@](C#N)(C(=O)OC)[C@@H]1C[C@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C18H24N2O5/c1-17(2,3)11-6-7-14(21)12(8-11)18(10-20,16(23)25-5)13(9-19)15(22)24-4/h11-13H,6-8H2,1-5H3/t11-,12-,13+,18+/m1/s1
InChIKeyVVYTXKBROITZSS-SDFXEEBMSA-N
MW348.40 g/mol
LogP2.01
Rot. Bonds4

About dimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate

dimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate (PubChem CID 97037244) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is dimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate.

Molecular Properties

Compound Namedimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate
PubChem CID97037244
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Namedimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate
SMILESCOC(=O)[C@H](C#N)[C@@](C#N)(C(=O)OC)[C@@H]1C[C@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C18H24N2O5/c1-17(2,3)11-6-7-14(21)12(8-11)18(10-20,16(23)25-5)13(9-19)15(22)24-4/h11-13H,6-8H2,1-5H3/t11-,12-,13+,18+/m1/s1
InChIKeyVVYTXKBROITZSS-SDFXEEBMSA-N
XLogP2.01
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate with MolForge

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Related Compounds

dimethyl (2R,3S)-2-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate
CID 124823390
dimethyl (2R,3R)-2,3-dicyano-2-[(1S)-2-oxocyclohexyl]butanedioate
CID 97037227
dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate
CID 97037237
dimethyl (2R,3S)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate
CID 97037236
dimethyl (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate
CID 124794045
methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate
CID 134859883
methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate
CID 15367258
cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid
CID 28744023
cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one
CID 132558132
4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate
CID 141391779
2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate
CID 144805650
(2R)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 131115898

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate?
The IUPAC name of dimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate (CID 97037244) is dimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate.
What is the SMILES notation for dimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate?
The canonical SMILES for dimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate is COC(=O)[C@H](C#N)[C@@](C#N)(C(=O)OC)[C@@H]1C[C@H](C(C)(C)C)CCC1=O.
What is the InChIKey of dimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate?
The InChIKey is VVYTXKBROITZSS-SDFXEEBMSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-17(2,3)11-6-7-14(21)12(8-11)18(10-20,16(23)25-5)13(9-19)15(22)24-4/h11-13H,6-8H2,1-5H3/t11-,12-,13+,18+/m1/s1.
What are the key properties of dimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate?
dimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate has a molecular weight of 348.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate is sourced from PubChem (CID 97037244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).