cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H15NO4 — CID 141188505

IUPACcis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)/C(C#N)=C/[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H15NO4/c1-4-17-11(16)7(6-13)5-8-9(10(14)15)12(8,2)3/h5,8-9H,4H2,1-3H3,(H,14,15)/b7-5+/t8-,9+/m0/s1
InChIKeyPNCLNMSCLGABLI-KSOOHAFHSA-N
MW237.25 g/mol
LogP1.36
Rot. Bonds4

About cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 141188505) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID141188505
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namecis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)/C(C#N)=C/[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H15NO4/c1-4-17-11(16)7(6-13)5-8-9(10(14)15)12(8,2)3/h5,8-9H,4H2,1-3H3,(H,14,15)/b7-5+/t8-,9+/m0/s1
InChIKeyPNCLNMSCLGABLI-KSOOHAFHSA-N
XLogP1.36
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid 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 cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 141188505) is cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCOC(=O)/C(C#N)=C/[C@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is PNCLNMSCLGABLI-KSOOHAFHSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-17-11(16)7(6-13)5-8-9(10(14)15)12(8,2)3/h5,8-9H,4H2,1-3H3,(H,14,15)/b7-5+/t8-,9+/m0/s1.
What are the key properties of cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 141188505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).