benzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate

C20H20BrNO3 — CID 129082309

IUPACbenzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate
SMILESC[C@@H](C[C@H]1CC(c2ccc(Br)cc2)=NO1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20BrNO3/c1-14(20(23)24-13-15-5-3-2-4-6-15)11-18-12-19(22-25-18)16-7-9-17(21)10-8-16/h2-10,14,18H,11-13H2,1H3/t14-,18-/m0/s1
InChIKeyZSDSSZMMNYQOIN-KSSFIOAISA-N
MW402.29 g/mol
LogP4.71
Rot. Bonds6

About benzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate

benzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate (PubChem CID 129082309) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is benzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate
PubChem CID129082309
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Namebenzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate
SMILESC[C@@H](C[C@H]1CC(c2ccc(Br)cc2)=NO1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20BrNO3/c1-14(20(23)24-13-15-5-3-2-4-6-15)11-18-12-19(22-25-18)16-7-9-17(21)10-8-16/h2-10,14,18H,11-13H2,1H3/t14-,18-/m0/s1
InChIKeyZSDSSZMMNYQOIN-KSSFIOAISA-N
XLogP4.71
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 118478526
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CID 123201009
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CID 134591288
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CID 140770180
CID 140770180
CID 6338815
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CID 137333381
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CID 168329970
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CID 538838
CID 538838

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate?
The IUPAC name of benzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate (CID 129082309) is benzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate.
What is the SMILES notation for benzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate?
The canonical SMILES for benzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate is C[C@@H](C[C@H]1CC(c2ccc(Br)cc2)=NO1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate?
The InChIKey is ZSDSSZMMNYQOIN-KSSFIOAISA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-14(20(23)24-13-15-5-3-2-4-6-15)11-18-12-19(22-25-18)16-7-9-17(21)10-8-16/h2-10,14,18H,11-13H2,1H3/t14-,18-/m0/s1.
What are the key properties of benzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate?
benzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate has a molecular weight of 402.29 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate is sourced from PubChem (CID 129082309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).