ethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate

C19H17F2NO3 — CID 139234922

IUPACethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2c(F)cccc2F)N(Cc2ccccc2)O1
InChIInChI=1S/C19H17F2NO3/c1-2-24-19(23)17-11-16(18-14(20)9-6-10-15(18)21)22(25-17)12-13-7-4-3-5-8-13/h3-11,16H,2,12H2,1H3/t16-/m0/s1
InChIKeyPDGYDPVEHCZIGD-INIZCTEOSA-N
MW345.35 g/mol
LogP3.90
Rot. Bonds5

About ethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate

ethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate (PubChem CID 139234922) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is ethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate
PubChem CID139234922
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Nameethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2c(F)cccc2F)N(Cc2ccccc2)O1
InChIInChI=1S/C19H17F2NO3/c1-2-24-19(23)17-11-16(18-14(20)9-6-10-15(18)21)22(25-17)12-13-7-4-3-5-8-13/h3-11,16H,2,12H2,1H3/t16-/m0/s1
InChIKeyPDGYDPVEHCZIGD-INIZCTEOSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (2E)-4-(dibenzylamino)-2-pentenoate
CID 11834278
Dimethyl-2-benzyl-3-(2,6-difluorophenyl)-2,3-dihydroisoxazole-4,5-dicarboxylate
CID 129845169
methyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate
CID 139234931
(S)-methyl 2-benzyl-3-(2,6-difluorophenyl)-2,3-dihydroisoxazole-5-carboxylate
CID 139234945
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ethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate
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CID 22660983
methyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate (CID 139234922) is ethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate is CCOC(=O)C1=C[C@@H](c2c(F)cccc2F)N(Cc2ccccc2)O1.
What is the InChIKey of ethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate?
The InChIKey is PDGYDPVEHCZIGD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F2NO3/c1-2-24-19(23)17-11-16(18-14(20)9-6-10-15(18)21)22(25-17)12-13-7-4-3-5-8-13/h3-11,16H,2,12H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate?
ethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 139234922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).