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

C11H9ClNO3- — CID 7263715

IUPAC(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESC[C@@]1(C(=O)[O-])CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C11H10ClNO3/c1-11(10(14)15)6-9(13-16-11)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,14,15)/p-1/t11-/m0/s1
InChIKeyZRRIBPPHPPYNFM-NSHDSACASA-M
MW238.65 g/mol
LogP0.97
Rot. Bonds2

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

(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 7263715) has the molecular formula C11H9ClNO3- and a molecular weight of 238.65 g/mol. Its IUPAC name is (5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID7263715
Molecular FormulaC11H9ClNO3-
Molecular Weight238.65 g/mol
Exact Mass238.03
IUPAC Name(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESC[C@@]1(C(=O)[O-])CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C11H10ClNO3/c1-11(10(14)15)6-9(13-16-11)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,14,15)/p-1/t11-/m0/s1
InChIKeyZRRIBPPHPPYNFM-NSHDSACASA-M
XLogP0.97
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.65
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-(4-chlorophenyl)-4,5-dihydroisoxazole-5-carboxylate
CID 368752
3-(4-Chlorophenyl)-1,2-oxazol-5(4H)-one
CID 606879
5-Methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3089571
3-(2-Chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3164162
(2Z)-3-(2-Chlorophenyl)-2-hydroxyiminopropanoic Acid
CID 127046269
3-(2-Chlorophenyl)-1,2-oxazol-5(4H)-one
CID 53425053
3-(3-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-one
CID 75422059
3-(2-Chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 2962193
3-(2,4-Dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 14998617
3-(3,5-Dichlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 68387003
3-(3-Chloro-2-fluorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 102725065
3-(2-Chlorophenyl)-4,5-dihydroisoxazole-5-carboxylic acid
CID 2962259

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of (5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 7263715) is (5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for (5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for (5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate is C[C@@]1(C(=O)[O-])CC(c2ccccc2Cl)=NO1.
What is the InChIKey of (5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is ZRRIBPPHPPYNFM-NSHDSACASA-M. The full InChI is InChI=1S/C11H10ClNO3/c1-11(10(14)15)6-9(13-16-11)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,14,15)/p-1/t11-/m0/s1.
What are the key properties of (5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 238.65 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 7263715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).