methyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate

C15H15FN2O5S — CID 93069816

IUPACmethyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2cccc(F)c2)noc1N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H15FN2O5S/c1-22-15(19)12-13(9-3-2-4-10(16)7-9)18-23-14(12)17-11-5-6-24(20,21)8-11/h2-4,7,11,17H,5-6,8H2,1H3/t11-/m1/s1
InChIKeyGNVYCRKCOGOKRY-LLVKDONJSA-N
MW354.36 g/mol
LogP1.87
Rot. Bonds4

About methyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate

methyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 93069816) has the molecular formula C15H15FN2O5S and a molecular weight of 354.36 g/mol. Its IUPAC name is methyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID93069816
Molecular FormulaC15H15FN2O5S
Molecular Weight354.36 g/mol
Exact Mass354.07
IUPAC Namemethyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2cccc(F)c2)noc1N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H15FN2O5S/c1-22-15(19)12-13(9-3-2-4-10(16)7-9)18-23-14(12)17-11-5-6-24(20,21)8-11/h2-4,7,11,17H,5-6,8H2,1H3/t11-/m1/s1
InChIKeyGNVYCRKCOGOKRY-LLVKDONJSA-N
XLogP1.87
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

methyl 5-[(1,1-dioxothiolan-3-yl)amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate
CID 53008900
methyl 3-(3-chlorophenyl)-5-(cyclopropylamino)-1,2-oxazole-4-carboxylate
CID 53008889
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate
CID 63162524
methyl 5-[(2,4-dimethoxyphenyl)methylamino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate
CID 53022317
2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109260918
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-fluorophenoxy)acetamide
CID 7834521
3-(2-chloro-6-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3508122
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347
methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
CID 60708633
methyl 2,3-bis(3-fluorophenyl)quinoxaline-6-carboxylate
CID 5127751
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-fluorophenoxy)ethylsulfanyl]acetamide
CID 95333812
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate
CID 8639967

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate (CID 93069816) is methyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2cccc(F)c2)noc1N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is GNVYCRKCOGOKRY-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15FN2O5S/c1-22-15(19)12-13(9-3-2-4-10(16)7-9)18-23-14(12)17-11-5-6-24(20,21)8-11/h2-4,7,11,17H,5-6,8H2,1H3/t11-/m1/s1.
What are the key properties of methyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate?
methyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 93069816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).