[(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate

C20H18BrFN2O3 — CID 54765945

IUPAC[(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1cc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2F)ccc1Br
InChIInChI=1S/C20H18BrFN2O3/c1-11-10-14(8-9-16(11)21)19-18(12(2)24-27-19)23-20(25)26-13(3)15-6-4-5-7-17(15)22/h4-10,13H,1-3H3,(H,23,25)/t13-/m1/s1
InChIKeyHQYUGWWMMJJEDM-CYBMUJFWSA-N
MW433.28 g/mol
LogP6.17
Rot. Bonds4

About [(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate

[(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 54765945) has the molecular formula C20H18BrFN2O3 and a molecular weight of 433.28 g/mol. Its IUPAC name is [(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID54765945
Molecular FormulaC20H18BrFN2O3
Molecular Weight433.28 g/mol
Exact Mass432.05
IUPAC Name[(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1cc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2F)ccc1Br
InChIInChI=1S/C20H18BrFN2O3/c1-11-10-14(8-9-16(11)21)19-18(12(2)24-27-19)23-20(25)26-13(3)15-6-4-5-7-17(15)22/h4-10,13H,1-3H3,(H,23,25)/t13-/m1/s1
InChIKeyHQYUGWWMMJJEDM-CYBMUJFWSA-N
XLogP6.17
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.28
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (CID 54765945) is [(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1cc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2F)ccc1Br.
What is the InChIKey of [(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is HQYUGWWMMJJEDM-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18BrFN2O3/c1-11-10-14(8-9-16(11)21)19-18(12(2)24-27-19)23-20(25)26-13(3)15-6-4-5-7-17(15)22/h4-10,13H,1-3H3,(H,23,25)/t13-/m1/s1.
What are the key properties of [(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
[(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 433.28 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-fluorophenyl)ethyl] N-[5-(4-bromo-3-methylphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 54765945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).