trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid

C8H13NO2 — CID 66896322

IUPACtrans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NCC)C(=O)O
InChIInChI=1S/C8H13NO2/c1-3-6-5-8(6,7(10)11)9-4-2/h3,6,9H,1,4-5H2,2H3,(H,10,11)/t6-,8-/m1/s1
InChIKeyXWRUBUAWUUDSIR-HTRCEHHLSA-N
MW155.20 g/mol
LogP0.63
Rot. Bonds4

About trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid (PubChem CID 66896322) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid
PubChem CID66896322
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nametrans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NCC)C(=O)O
InChIInChI=1S/C8H13NO2/c1-3-6-5-8(6,7(10)11)9-4-2/h3,6,9H,1,4-5H2,2H3,(H,10,11)/t6-,8-/m1/s1
InChIKeyXWRUBUAWUUDSIR-HTRCEHHLSA-N
XLogP0.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-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 trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid (CID 66896322) is trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NCC)C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid?
The InChIKey is XWRUBUAWUUDSIR-HTRCEHHLSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-6-5-8(6,7(10)11)9-4-2/h3,6,9H,1,4-5H2,2H3,(H,10,11)/t6-,8-/m1/s1.
What are the key properties of trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid has a molecular weight of 155.20 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66896322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).