methyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C11H10ClNO3 — CID 46201177

IUPACmethyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2cccc(Cl)c2)=N1
InChIInChI=1S/C11H10ClNO3/c1-15-11(14)9-6-16-10(13-9)7-3-2-4-8(12)5-7/h2-5,9H,6H2,1H3/t9-/m0/s1
InChIKeyCXRVLNRLGGEDLL-VIFPVBQESA-N
MW239.66 g/mol
LogP1.66
Rot. Bonds2

About methyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46201177) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is methyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46201177
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Namemethyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2cccc(Cl)c2)=N1
InChIInChI=1S/C11H10ClNO3/c1-15-11(14)9-6-16-10(13-9)7-3-2-4-8(12)5-7/h2-5,9H,6H2,1H3/t9-/m0/s1
InChIKeyCXRVLNRLGGEDLL-VIFPVBQESA-N
XLogP1.66
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate 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 methyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46201177) is methyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@@H]1COC(c2cccc(Cl)c2)=N1.
What is the InChIKey of methyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is CXRVLNRLGGEDLL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-15-11(14)9-6-16-10(13-9)7-3-2-4-8(12)5-7/h2-5,9H,6H2,1H3/t9-/m0/s1.
What are the key properties of methyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 239.66 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).