(5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C10H6ClFNO3- — CID 7174599

IUPAC(5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C([O-])[C@@H]1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C10H7ClFNO3/c11-5-2-1-3-6(12)9(5)7-4-8(10(14)15)16-13-7/h1-3,8H,4H2,(H,14,15)/p-1/t8-/m0/s1
InChIKeyKIWWDOKNJZYHSY-QMMMGPOBSA-M
MW242.61 g/mol
LogP0.72
Rot. Bonds2

About (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

(5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 7174599) has the molecular formula C10H6ClFNO3- and a molecular weight of 242.61 g/mol. Its IUPAC name is (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID7174599
Molecular FormulaC10H6ClFNO3-
Molecular Weight242.61 g/mol
Exact Mass242.00
IUPAC Name(5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C([O-])[C@@H]1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C10H7ClFNO3/c11-5-2-1-3-6(12)9(5)7-4-8(10(14)15)16-13-7/h1-3,8H,4H2,(H,14,15)/p-1/t8-/m0/s1
InChIKeyKIWWDOKNJZYHSY-QMMMGPOBSA-M
XLogP0.72
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.61
LogP ≤ 50.72
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
3-(2-Chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3164162
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-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
Sodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 54594315
3-(2-Chloro-phenyl)-isoxazol-4-one
CID 11030712
Methyl 3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 13937593

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 7174599) is (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is O=C([O-])[C@@H]1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is KIWWDOKNJZYHSY-QMMMGPOBSA-M. The full InChI is InChI=1S/C10H7ClFNO3/c11-5-2-1-3-6(12)9(5)7-4-8(10(14)15)16-13-7/h1-3,8H,4H2,(H,14,15)/p-1/t8-/m0/s1.
What are the key properties of (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
(5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 242.61 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 7174599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).