3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate

C17H23NO4 — CID 146018738

IUPAC3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@@H]1ON=C(c2ccccc2)[C@H]1O
InChIInChI=1S/C17H23NO4/c1-17(2,3)16(20)21-11-7-10-13-15(19)14(18-22-13)12-8-5-4-6-9-12/h4-6,8-9,13,15,19H,7,10-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyLFBGCOHPOWXTFF-ZFWWWQNUSA-N
MW305.37 g/mol
LogP2.52
Rot. Bonds5

About 3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate

3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate (PubChem CID 146018738) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate
PubChem CID146018738
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@@H]1ON=C(c2ccccc2)[C@H]1O
InChIInChI=1S/C17H23NO4/c1-17(2,3)16(20)21-11-7-10-13-15(19)14(18-22-13)12-8-5-4-6-9-12/h4-6,8-9,13,15,19H,7,10-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyLFBGCOHPOWXTFF-ZFWWWQNUSA-N
XLogP2.52
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate (CID 146018738) is 3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC[C@@H]1ON=C(c2ccccc2)[C@H]1O.
What is the InChIKey of 3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is LFBGCOHPOWXTFF-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)16(20)21-11-7-10-13-15(19)14(18-22-13)12-8-5-4-6-9-12/h4-6,8-9,13,15,19H,7,10-11H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of 3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate?
3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 305.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 146018738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).