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

C17H21FN2O4 — CID 45174166

IUPACmethyl (2S)-2-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C1CC(Cc2ccc(F)cc2)=NO1)C(C)C
InChIInChI=1S/C17H21FN2O4/c1-10(2)15(17(22)23-3)19-16(21)14-9-13(20-24-14)8-11-4-6-12(18)7-5-11/h4-7,10,14-15H,8-9H2,1-3H3,(H,19,21)/t14?,15-/m0/s1
InChIKeyOQNKPYSRFZNQQX-LOACHALJSA-N
MW336.36 g/mol
LogP1.83
Rot. Bonds6

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

methyl (2S)-2-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate (PubChem CID 45174166) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
PubChem CID45174166
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Namemethyl (2S)-2-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C1CC(Cc2ccc(F)cc2)=NO1)C(C)C
InChIInChI=1S/C17H21FN2O4/c1-10(2)15(17(22)23-3)19-16(21)14-9-13(20-24-14)8-11-4-6-12(18)7-5-11/h4-7,10,14-15H,8-9H2,1-3H3,(H,19,21)/t14?,15-/m0/s1
InChIKeyOQNKPYSRFZNQQX-LOACHALJSA-N
XLogP1.83
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate (CID 45174166) is methyl (2S)-2-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)C1CC(Cc2ccc(F)cc2)=NO1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
The InChIKey is OQNKPYSRFZNQQX-LOACHALJSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-10(2)15(17(22)23-3)19-16(21)14-9-13(20-24-14)8-11-4-6-12(18)7-5-11/h4-7,10,14-15H,8-9H2,1-3H3,(H,19,21)/t14?,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate has a molecular weight of 336.36 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 45174166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).