dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate

C16H20N2O5 — CID 97037237

IUPACdimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate
SMILESCOC(=O)[C@@H](C#N)[C@@](C#N)(C(=O)OC)[C@@H]1CCCCCCC1=O
InChIInChI=1S/C16H20N2O5/c1-22-14(20)12(9-17)16(10-18,15(21)23-2)11-7-5-3-4-6-8-13(11)19/h11-12H,3-8H2,1-2H3/t11-,12-,16+/m1/s1
InChIKeyLHCMXSTVBVFKTQ-HSMVNMDESA-N
MW320.35 g/mol
LogP1.52
Rot. Bonds4

About dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate

dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate (PubChem CID 97037237) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate.

Molecular Properties

Compound Namedimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate
PubChem CID97037237
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namedimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate
SMILESCOC(=O)[C@@H](C#N)[C@@](C#N)(C(=O)OC)[C@@H]1CCCCCCC1=O
InChIInChI=1S/C16H20N2O5/c1-22-14(20)12(9-17)16(10-18,15(21)23-2)11-7-5-3-4-6-8-13(11)19/h11-12H,3-8H2,1-2H3/t11-,12-,16+/m1/s1
InChIKeyLHCMXSTVBVFKTQ-HSMVNMDESA-N
XLogP1.52
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate with MolForge

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Related Compounds

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
dimethyl (2R,3R)-2,3-dicyano-2-[(1S)-2-oxocyclohexyl]butanedioate
CID 97037227
dimethyl (2S,3S)-2-[(1S,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate
CID 97037244
dimethyl (2R,3S)-2-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-2,3-dicyanobutanedioate
CID 124823390
1-(2-oxocyclododecyl)ethane-1,1,2,2-tetracarbonitrile
CID 534577
dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate
CID 101252354
methyl 2-(2-oxocycloheptyl)propanoate
CID 70625293
methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate
CID 86315618
4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate
CID 141391779
1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile
CID 564302
2,2-difluoro-2-(2-oxocyclohexyl)acetic acid
CID 84719815

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate?
The IUPAC name of dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate (CID 97037237) is dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate.
What is the SMILES notation for dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate?
The canonical SMILES for dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate is COC(=O)[C@@H](C#N)[C@@](C#N)(C(=O)OC)[C@@H]1CCCCCCC1=O.
What is the InChIKey of dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate?
The InChIKey is LHCMXSTVBVFKTQ-HSMVNMDESA-N. The full InChI is InChI=1S/C16H20N2O5/c1-22-14(20)12(9-17)16(10-18,15(21)23-2)11-7-5-3-4-6-8-13(11)19/h11-12H,3-8H2,1-2H3/t11-,12-,16+/m1/s1.
What are the key properties of dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate?
dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate has a molecular weight of 320.35 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate is sourced from PubChem (CID 97037237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).