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

C15H18N2O5 — CID 124794045

IUPACdimethyl (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate
SMILESCOC(=O)[C@H](C#N)[C@](C#N)(C(=O)OC)[C@H]1CCCCCC1=O
InChIInChI=1S/C15H18N2O5/c1-21-13(19)11(8-16)15(9-17,14(20)22-2)10-6-4-3-5-7-12(10)18/h10-11H,3-7H2,1-2H3/t10-,11-,15+/m0/s1
InChIKeyYXDVCPLEVGUDPU-ZIBATOQPSA-N
MW306.32 g/mol
LogP1.13
Rot. Bonds4

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

dimethyl (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate (PubChem CID 124794045) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is dimethyl (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate
PubChem CID124794045
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Namedimethyl (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate
SMILESCOC(=O)[C@H](C#N)[C@](C#N)(C(=O)OC)[C@H]1CCCCCC1=O
InChIInChI=1S/C15H18N2O5/c1-21-13(19)11(8-16)15(9-17,14(20)22-2)10-6-4-3-5-7-12(10)18/h10-11H,3-7H2,1-2H3/t10-,11-,15+/m0/s1
InChIKeyYXDVCPLEVGUDPU-ZIBATOQPSA-N
XLogP1.13
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (2R,3S)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate
CID 97037236
dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate
CID 97037237
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 (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate?
The IUPAC name of dimethyl (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate (CID 124794045) is dimethyl (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate.
What is the SMILES notation for dimethyl (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate?
The canonical SMILES for dimethyl (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate is COC(=O)[C@H](C#N)[C@](C#N)(C(=O)OC)[C@H]1CCCCCC1=O.
What is the InChIKey of dimethyl (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate?
The InChIKey is YXDVCPLEVGUDPU-ZIBATOQPSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-21-13(19)11(8-16)15(9-17,14(20)22-2)10-6-4-3-5-7-12(10)18/h10-11H,3-7H2,1-2H3/t10-,11-,15+/m0/s1.
What are the key properties of dimethyl (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate?
dimethyl (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate has a molecular weight of 306.32 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate is sourced from PubChem (CID 124794045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).