2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid

C18H17NO3 — CID 10017392

IUPAC2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)C[C@@H]1OC(c2ccccc2)=N[C@H]1Cc1ccccc1
InChIInChI=1S/C18H17NO3/c20-17(21)12-16-15(11-13-7-3-1-4-8-13)19-18(22-16)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,20,21)/t15-,16-/m0/s1
InChIKeyWBSSFMWWXJQDBL-HOTGVXAUSA-N
MW295.34 g/mol
LogP2.92
Rot. Bonds5

About 2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid

2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid (PubChem CID 10017392) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
PubChem CID10017392
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)C[C@@H]1OC(c2ccccc2)=N[C@H]1Cc1ccccc1
InChIInChI=1S/C18H17NO3/c20-17(21)12-16-15(11-13-7-3-1-4-8-13)19-18(22-16)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,20,21)/t15-,16-/m0/s1
InChIKeyWBSSFMWWXJQDBL-HOTGVXAUSA-N
XLogP2.92
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid (CID 10017392) is 2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid is O=C(O)C[C@@H]1OC(c2ccccc2)=N[C@H]1Cc1ccccc1.
What is the InChIKey of 2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The InChIKey is WBSSFMWWXJQDBL-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H17NO3/c20-17(21)12-16-15(11-13-7-3-1-4-8-13)19-18(22-16)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,20,21)/t15-,16-/m0/s1.
What are the key properties of 2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid is sourced from PubChem (CID 10017392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).