ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C11H17NO4 — CID 45101907

IUPACethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)C(C#N)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H17NO4/c1-4-14-10(13)8(6-12)5-9-7-15-11(2,3)16-9/h8-9H,4-5,7H2,1-3H3/t8?,9-/m0/s1
InChIKeyVPELNKYYMAJCFS-GKAPJAKFSA-N
MW227.26 g/mol
LogP1.23
Rot. Bonds4

About ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 45101907) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID45101907
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)C(C#N)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H17NO4/c1-4-14-10(13)8(6-12)5-9-7-15-11(2,3)16-9/h8-9H,4-5,7H2,1-3H3/t8?,9-/m0/s1
InChIKeyVPELNKYYMAJCFS-GKAPJAKFSA-N
XLogP1.23
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 45101907) is ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is CCOC(=O)C(C#N)C[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is VPELNKYYMAJCFS-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H17NO4/c1-4-14-10(13)8(6-12)5-9-7-15-11(2,3)16-9/h8-9H,4-5,7H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 227.26 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 45101907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).