propyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate

C11H13ClO3 — CID 25020813

IUPACpropyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate
SMILESCCCOC(=O)[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C11H13ClO3/c1-2-6-15-11(14)10(13)8-4-3-5-9(12)7-8/h3-5,7,10,13H,2,6H2,1H3/t10-/m0/s1
InChIKeyXHBVWTBGRTYMHJ-JTQLQIEISA-N
MW228.67 g/mol
LogP2.33
Rot. Bonds4

About propyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate

propyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate (PubChem CID 25020813) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is propyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namepropyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate
PubChem CID25020813
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Namepropyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate
SMILESCCCOC(=O)[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C11H13ClO3/c1-2-6-15-11(14)10(13)8-4-3-5-9(12)7-8/h3-5,7,10,13H,2,6H2,1H3/t10-/m0/s1
InChIKeyXHBVWTBGRTYMHJ-JTQLQIEISA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze propyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate with MolForge

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

Launch Full Analysis

Related Compounds

Chlorobenzilate
CID 10522
Chloropropylate
CID 22094
Mandelic Acid
CID 1292
(S)-mandelic acid
CID 439616
(-)-Mandelic acid
CID 11914
Ethyl mandelate
CID 13050
4-Chloromandelic acid
CID 10299
(4-Chloro-phenyl)-prop-2-ynyloxy-acetic acid
CID 23075515
(+-)-Methyl mandelate
CID 78066
Isoamyl mandelate
CID 95396
2-Chloromandelic acid
CID 97720
2,4-Dichloromandelic acid
CID 24198

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate?
The IUPAC name of propyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate (CID 25020813) is propyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate.
What is the SMILES notation for propyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate?
The canonical SMILES for propyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate is CCCOC(=O)[C@@H](O)c1cccc(Cl)c1.
What is the InChIKey of propyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate?
The InChIKey is XHBVWTBGRTYMHJ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13ClO3/c1-2-6-15-11(14)10(13)8-4-3-5-9(12)7-8/h3-5,7,10,13H,2,6H2,1H3/t10-/m0/s1.
What are the key properties of propyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate?
propyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate has a molecular weight of 228.67 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-(3-chlorophenyl)-2-hydroxyacetate is sourced from PubChem (CID 25020813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).