ethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

C13H14ClNO4 — CID 162647002

IUPACethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1N=C(c2ccc(Cl)cc2O)O[C@@H]1C
InChIInChI=1S/C13H14ClNO4/c1-3-18-13(17)11-7(2)19-12(15-11)9-5-4-8(14)6-10(9)16/h4-7,11,16H,3H2,1-2H3/t7-,11-/m1/s1
InChIKeyAMUZRYMOXQLCOQ-RDDDGLTNSA-N
MW283.71 g/mol
LogP2.14
Rot. Bonds3

About ethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

ethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 162647002) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is ethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID162647002
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Nameethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1N=C(c2ccc(Cl)cc2O)O[C@@H]1C
InChIInChI=1S/C13H14ClNO4/c1-3-18-13(17)11-7(2)19-12(15-11)9-5-4-8(14)6-10(9)16/h4-7,11,16H,3H2,1-2H3/t7-,11-/m1/s1
InChIKeyAMUZRYMOXQLCOQ-RDDDGLTNSA-N
XLogP2.14
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 162647002) is ethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)[C@@H]1N=C(c2ccc(Cl)cc2O)O[C@@H]1C.
What is the InChIKey of ethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is AMUZRYMOXQLCOQ-RDDDGLTNSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-3-18-13(17)11-7(2)19-12(15-11)9-5-4-8(14)6-10(9)16/h4-7,11,16H,3H2,1-2H3/t7-,11-/m1/s1.
What are the key properties of ethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 283.71 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 162647002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).