methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C11H10FNO3 — CID 52921124

IUPACmethyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1N=CO[C@H]1c1ccc(F)cc1
InChIInChI=1S/C11H10FNO3/c1-15-11(14)9-10(16-6-13-9)7-2-4-8(12)5-3-7/h2-6,9-10H,1H3/t9-,10+/m1/s1
InChIKeyRVZOAHLVDKEVGT-ZJUUUORDSA-N
MW223.20 g/mol
LogP1.47
Rot. Bonds2

About methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 52921124) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID52921124
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Namemethyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1N=CO[C@H]1c1ccc(F)cc1
InChIInChI=1S/C11H10FNO3/c1-15-11(14)9-10(16-6-13-9)7-2-4-8(12)5-3-7/h2-6,9-10H,1H3/t9-,10+/m1/s1
InChIKeyRVZOAHLVDKEVGT-ZJUUUORDSA-N
XLogP1.47
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl (4S,5S)-dihydro-5-methyl-2-phenyl-4-oxazolecarboxylate
CID 719711
Isopropyl 2-phenyl-2-oxazoline-4-carboxylate
CID 589632
(4S, 5R) 5-methyl-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid methyl ester
CID 719713
Ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66206125
(betaR)-beta-Methoxy-L-phenylalanine
CID 21139597
Tert-butyl 2-(2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 102573354
tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 102573357
tert-butyl (4R)-4-benzyl-2-(3-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 135054177
tert-butyl (4R)-4-benzyl-2-(4-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 135054964
Tert-butyl 2-(3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 135077542
Tert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 135077543
methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 25229394

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 52921124) is methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@@H]1N=CO[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is RVZOAHLVDKEVGT-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-15-11(14)9-10(16-6-13-9)7-2-4-8(12)5-3-7/h2-6,9-10H,1H3/t9-,10+/m1/s1.
What are the key properties of methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 223.20 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 52921124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).