methyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate

C18H23FN2O4 — CID 45168290

IUPACmethyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C1CC(Cc2cccc(F)c2)=NO1)C(=O)OC
InChIInChI=1S/C18H23FN2O4/c1-4-11(2)16(18(23)24-3)20-17(22)15-10-14(21-25-15)9-12-6-5-7-13(19)8-12/h5-8,11,15-16H,4,9-10H2,1-3H3,(H,20,22)/t11-,15?,16-/m0/s1
InChIKeyWNPSDEPJBQXFPJ-RMZCCROUSA-N
MW350.39 g/mol
LogP2.22
Rot. Bonds7

About methyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate (PubChem CID 45168290) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate
PubChem CID45168290
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Namemethyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C1CC(Cc2cccc(F)c2)=NO1)C(=O)OC
InChIInChI=1S/C18H23FN2O4/c1-4-11(2)16(18(23)24-3)20-17(22)15-10-14(21-25-15)9-12-6-5-7-13(19)8-12/h5-8,11,15-16H,4,9-10H2,1-3H3,(H,20,22)/t11-,15?,16-/m0/s1
InChIKeyWNPSDEPJBQXFPJ-RMZCCROUSA-N
XLogP2.22
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate (CID 45168290) is methyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)C1CC(Cc2cccc(F)c2)=NO1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate?
The InChIKey is WNPSDEPJBQXFPJ-RMZCCROUSA-N. The full InChI is InChI=1S/C18H23FN2O4/c1-4-11(2)16(18(23)24-3)20-17(22)15-10-14(21-25-15)9-12-6-5-7-13(19)8-12/h5-8,11,15-16H,4,9-10H2,1-3H3,(H,20,22)/t11-,15?,16-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate has a molecular weight of 350.39 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 45168290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).