methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate

C10H13NO6 — CID 11831626

IUPACmethyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate
SMILESCOC(=O)[C@@H](OC(C)=O)[C@@H](CC#N)OC(C)=O
InChIInChI=1S/C10H13NO6/c1-6(12)16-8(4-5-11)9(10(14)15-3)17-7(2)13/h8-9H,4H2,1-3H3/t8-,9+/m1/s1
InChIKeyGBRIOMGROAHZNS-BDAKNGLRSA-N
MW243.21 g/mol
LogP-0.06
Rot. Bonds5

About methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate

methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate (PubChem CID 11831626) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate
PubChem CID11831626
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Namemethyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate
SMILESCOC(=O)[C@@H](OC(C)=O)[C@@H](CC#N)OC(C)=O
InChIInChI=1S/C10H13NO6/c1-6(12)16-8(4-5-11)9(10(14)15-3)17-7(2)13/h8-9H,4H2,1-3H3/t8-,9+/m1/s1
InChIKeyGBRIOMGROAHZNS-BDAKNGLRSA-N
XLogP-0.06
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate?
The IUPAC name of methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate (CID 11831626) is methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate.
What is the SMILES notation for methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate?
The canonical SMILES for methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate is COC(=O)[C@@H](OC(C)=O)[C@@H](CC#N)OC(C)=O.
What is the InChIKey of methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate?
The InChIKey is GBRIOMGROAHZNS-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H13NO6/c1-6(12)16-8(4-5-11)9(10(14)15-3)17-7(2)13/h8-9H,4H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate?
methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate has a molecular weight of 243.21 g/mol, XLogP of -0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate is sourced from PubChem (CID 11831626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).