(1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid

C6H9ClO2 — CID 125452531

IUPAC(1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1[C@@H](Cl)[C@H]1C(=O)O
InChIInChI=1S/C6H9ClO2/c1-2-3-4(5(3)7)6(8)9/h3-5H,2H2,1H3,(H,8,9)/t3-,4-,5+/m0/s1
InChIKeyISMAHACOZMEGFP-VAYJURFESA-N
MW148.59 g/mol
LogP1.33
Rot. Bonds2

About (1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid

(1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid (PubChem CID 125452531) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is (1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid
PubChem CID125452531
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Name(1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1[C@@H](Cl)[C@H]1C(=O)O
InChIInChI=1S/C6H9ClO2/c1-2-3-4(5(3)7)6(8)9/h3-5H,2H2,1H3,(H,8,9)/t3-,4-,5+/m0/s1
InChIKeyISMAHACOZMEGFP-VAYJURFESA-N
XLogP1.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,3S)-2-chloro-3-ethylcyclopropane-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 (1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid (CID 125452531) is (1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1[C@@H](Cl)[C@H]1C(=O)O.
What is the InChIKey of (1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid?
The InChIKey is ISMAHACOZMEGFP-VAYJURFESA-N. The full InChI is InChI=1S/C6H9ClO2/c1-2-3-4(5(3)7)6(8)9/h3-5H,2H2,1H3,(H,8,9)/t3-,4-,5+/m0/s1.
What are the key properties of (1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid?
(1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid has a molecular weight of 148.59 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 125452531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).