methyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate

C15H16F2N2O4 — CID 100647747

IUPACmethyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate
SMILESCOC(=O)[C@@H](C)N(C)C(=O)[C@@H]1CC(c2cc(F)ccc2F)=NO1
InChIInChI=1S/C15H16F2N2O4/c1-8(15(21)22-3)19(2)14(20)13-7-12(18-23-13)10-6-9(16)4-5-11(10)17/h4-6,8,13H,7H2,1-3H3/t8-,13+/m1/s1
InChIKeyOMLJQWWBSXNXNY-OQPBUACISA-N
MW326.30 g/mol
LogP1.48
Rot. Bonds4

About methyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate

methyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate (PubChem CID 100647747) has the molecular formula C15H16F2N2O4 and a molecular weight of 326.30 g/mol. Its IUPAC name is methyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate
PubChem CID100647747
Molecular FormulaC15H16F2N2O4
Molecular Weight326.30 g/mol
Exact Mass326.11
IUPAC Namemethyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate
SMILESCOC(=O)[C@@H](C)N(C)C(=O)[C@@H]1CC(c2cc(F)ccc2F)=NO1
InChIInChI=1S/C15H16F2N2O4/c1-8(15(21)22-3)19(2)14(20)13-7-12(18-23-13)10-6-9(16)4-5-11(10)17/h4-6,8,13H,7H2,1-3H3/t8-,13+/m1/s1
InChIKeyOMLJQWWBSXNXNY-OQPBUACISA-N
XLogP1.48
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-3-(2,5-difluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95171621
[3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110026520
3-(2,5-difluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 56788132
3-(2,5-difluorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole
CID 150037810
3-(2,5-difluorophenyl)-N-(3,4-dihydro-2H-chromen-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 91642654
(5S)-N-(2,4-difluorophenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40638409
(5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 99807177
(5R)-3-(2,5-difluorophenyl)-N-(1-ethylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95623071
[(2R)-2-cyclobutylpyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 99807284
(5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95317048
3-(2-fluorophenyl)-N-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 20869151
(5R)-3-(2,5-difluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 99807157

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate?
The IUPAC name of methyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate (CID 100647747) is methyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate is COC(=O)[C@@H](C)N(C)C(=O)[C@@H]1CC(c2cc(F)ccc2F)=NO1.
What is the InChIKey of methyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate?
The InChIKey is OMLJQWWBSXNXNY-OQPBUACISA-N. The full InChI is InChI=1S/C15H16F2N2O4/c1-8(15(21)22-3)19(2)14(20)13-7-12(18-23-13)10-6-9(16)4-5-11(10)17/h4-6,8,13H,7H2,1-3H3/t8-,13+/m1/s1.
What are the key properties of methyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate?
methyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate has a molecular weight of 326.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate is sourced from PubChem (CID 100647747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).