dimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate

C14H20N2O4 — CID 5325220

IUPACdimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate
SMILESCOC(=O)[C@](C)(CCC#N)[C@](C)(CCC#N)C(=O)OC
InChIInChI=1S/C14H20N2O4/c1-13(7-5-9-15,11(17)19-3)14(2,8-6-10-16)12(18)20-4/h5-8H2,1-4H3/t13-,14+
InChIKeyHLBDJASLRMGBGN-OKILXGFUSA-N
MW280.32 g/mol
LogP1.95
Rot. Bonds7

About dimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate

dimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate (PubChem CID 5325220) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate
PubChem CID5325220
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namedimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate
SMILESCOC(=O)[C@](C)(CCC#N)[C@](C)(CCC#N)C(=O)OC
InChIInChI=1S/C14H20N2O4/c1-13(7-5-9-15,11(17)19-3)14(2,8-6-10-16)12(18)20-4/h5-8H2,1-4H3/t13-,14+
InChIKeyHLBDJASLRMGBGN-OKILXGFUSA-N
XLogP1.95
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate?
The IUPAC name of dimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate (CID 5325220) is dimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate.
What is the SMILES notation for dimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate?
The canonical SMILES for dimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate is COC(=O)[C@](C)(CCC#N)[C@](C)(CCC#N)C(=O)OC.
What is the InChIKey of dimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate?
The InChIKey is HLBDJASLRMGBGN-OKILXGFUSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-13(7-5-9-15,11(17)19-3)14(2,8-6-10-16)12(18)20-4/h5-8H2,1-4H3/t13-,14+.
What are the key properties of dimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate?
dimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate has a molecular weight of 280.32 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate is sourced from PubChem (CID 5325220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).