ethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate

C10H15NO4 — CID 76764242

IUPACethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate
SMILESCCOC(=O)[C@@H](C#N)CC1(C)OCCO1
InChIInChI=1S/C10H15NO4/c1-3-13-9(12)8(7-11)6-10(2)14-4-5-15-10/h8H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyXGRUHPRIJZTRJA-MRVPVSSYSA-N
MW213.23 g/mol
LogP0.84
Rot. Bonds4

About ethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate

ethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate (PubChem CID 76764242) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate
PubChem CID76764242
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nameethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate
SMILESCCOC(=O)[C@@H](C#N)CC1(C)OCCO1
InChIInChI=1S/C10H15NO4/c1-3-13-9(12)8(7-11)6-10(2)14-4-5-15-10/h8H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyXGRUHPRIJZTRJA-MRVPVSSYSA-N
XLogP0.84
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate
CID 12335301
Ethyl 2-(2-cyanoethyl)acetoacetate ethyleneketal
CID 20233216
alpha-Cyano-2-ethyl-1,3-dioxolane-2-propanoic acid ethyl ester
CID 54000963
2-Cyano-3-(2-methyl-[1,3]dioxolan-2-yl)-propionic acid methyl ester
CID 68566357
Ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate
CID 90025978
Ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate
CID 123467318
Methyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate
CID 123713346
ethyl (2R)-2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 130280670
Methyl 2-cyano-3-(1,3-dioxolan-2-yl)propanoate
CID 141973518
Methyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate
CID 143470729
Ethyl 2-cyano-3-(1,3-dioxolan-2-yl)propanoate
CID 144154289
ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 145674062

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate?
The IUPAC name of ethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate (CID 76764242) is ethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate?
The canonical SMILES for ethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate is CCOC(=O)[C@@H](C#N)CC1(C)OCCO1.
What is the InChIKey of ethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate?
The InChIKey is XGRUHPRIJZTRJA-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-13-9(12)8(7-11)6-10(2)14-4-5-15-10/h8H,3-6H2,1-2H3/t8-/m1/s1.
What are the key properties of ethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate?
ethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate has a molecular weight of 213.23 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate is sourced from PubChem (CID 76764242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).