(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'}

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Related Compounds

(1S,2S,3S)-2-ethyl-3-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 70002742
(1R,2R,3R)-2-ethyl-3-methoxycyclopropane-1-carboxylic acid
CID 55303285
(2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid
CID 130834786
3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845988
(1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid
CID 125452169
(1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid
CID 98533360
trans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid
CID 102308216
2,4-dimethylcyclobutane-1,3-dicarboxylic acid
CID 123455238
2-(aminomethyl)-3-methylcyclopropane-1-carboxylic acid
CID 105427429
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylic acid
CID 21351479
2,6-dimethyl-4-propylcyclohexane-1-carboxylic acid
CID 175170094

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).