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

C14H16ClNO3 — CID 138544833

IUPAC(4S)-4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESC=Cc1cc([C@H]2COC(C)(C)N2C(=O)O)ccc1Cl
InChIInChI=1S/C14H16ClNO3/c1-4-9-7-10(5-6-11(9)15)12-8-19-14(2,3)16(12)13(17)18/h4-7,12H,1,8H2,2-3H3,(H,17,18)/t12-/m1/s1
InChIKeyHWVBAVMGDVJZKM-GFCCVEGCSA-N
MW281.74 g/mol
LogP3.77
Rot. Bonds2

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

(4S)-4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 138544833) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is (4S)-4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID138544833
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name(4S)-4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESC=Cc1cc([C@H]2COC(C)(C)N2C(=O)O)ccc1Cl
InChIInChI=1S/C14H16ClNO3/c1-4-9-7-10(5-6-11(9)15)12-8-19-14(2,3)16(12)13(17)18/h4-7,12H,1,8H2,2-3H3,(H,17,18)/t12-/m1/s1
InChIKeyHWVBAVMGDVJZKM-GFCCVEGCSA-N
XLogP3.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S)-4-(4-chloro-3-ethenylphenyl)-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-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 138544833) is (4S)-4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is C=Cc1cc([C@H]2COC(C)(C)N2C(=O)O)ccc1Cl.
What is the InChIKey of (4S)-4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is HWVBAVMGDVJZKM-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-4-9-7-10(5-6-11(9)15)12-8-19-14(2,3)16(12)13(17)18/h4-7,12H,1,8H2,2-3H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (4S)-4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S)-4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 138544833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).