(4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C13H14ClNO4 — CID 138544889

IUPAC(4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](c2ccc(Cl)c(C=O)c2)N1C(=O)O
InChIInChI=1S/C13H14ClNO4/c1-13(2)15(12(17)18)11(7-19-13)8-3-4-10(14)9(5-8)6-16/h3-6,11H,7H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyXZLDCIMYYYVMIP-LLVKDONJSA-N
MW283.71 g/mol
LogP2.94
Rot. Bonds2

About (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 138544889) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID138544889
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name(4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](c2ccc(Cl)c(C=O)c2)N1C(=O)O
InChIInChI=1S/C13H14ClNO4/c1-13(2)15(12(17)18)11(7-19-13)8-3-4-10(14)9(5-8)6-16/h3-6,11H,7H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyXZLDCIMYYYVMIP-LLVKDONJSA-N
XLogP2.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-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 (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 138544889) is (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OC[C@H](c2ccc(Cl)c(C=O)c2)N1C(=O)O.
What is the InChIKey of (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is XZLDCIMYYYVMIP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-13(2)15(12(17)18)11(7-19-13)8-3-4-10(14)9(5-8)6-16/h3-6,11H,7H2,1-2H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 283.71 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 138544889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).