diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate

C10H15NO5 — CID 101049290

IUPACdiethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
SMILESCCOC(=O)[C@H](O)[C@](C)(C#N)C(=O)OCC
InChIInChI=1S/C10H15NO5/c1-4-15-8(13)7(12)10(3,6-11)9(14)16-5-2/h7,12H,4-5H2,1-3H3/t7-,10-/m0/s1
InChIKeyPOOJVLWLQZQJLV-XVKPBYJWSA-N
MW229.23 g/mol
LogP0.00
Rot. Bonds5

About diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate

diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate (PubChem CID 101049290) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate.

Molecular Properties

Compound Namediethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
PubChem CID101049290
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Namediethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
SMILESCCOC(=O)[C@H](O)[C@](C)(C#N)C(=O)OCC
InChIInChI=1S/C10H15NO5/c1-4-15-8(13)7(12)10(3,6-11)9(14)16-5-2/h7,12H,4-5H2,1-3H3/t7-,10-/m0/s1
InChIKeyPOOJVLWLQZQJLV-XVKPBYJWSA-N
XLogP0.00
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 101049295
diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate
CID 141477104
ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate
CID 11623170
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
CID 102442872
diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate
CID 170904307
diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate
CID 87203866
ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate
CID 15648554
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879
2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate
CID 11328536
ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate
CID 5381816
ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate
CID 15888401

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate?
The IUPAC name of diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate (CID 101049290) is diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate.
What is the SMILES notation for diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate?
The canonical SMILES for diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate is CCOC(=O)[C@H](O)[C@](C)(C#N)C(=O)OCC.
What is the InChIKey of diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate?
The InChIKey is POOJVLWLQZQJLV-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H15NO5/c1-4-15-8(13)7(12)10(3,6-11)9(14)16-5-2/h7,12H,4-5H2,1-3H3/t7-,10-/m0/s1.
What are the key properties of diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate?
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate has a molecular weight of 229.23 g/mol, XLogP of 0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate is sourced from PubChem (CID 101049290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).