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

C20H21NO3 — CID 10892654

IUPAC[(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](c1ccccc1)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C20H21NO3/c1-14(2)20(22)24-18(15-9-5-3-6-10-15)17-13-23-19(21-17)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3/t17-,18-/m0/s1
InChIKeyZRUVRTROAKNTTD-ROUUACIJSA-N
MW323.39 g/mol
LogP3.77
Rot. Bonds5

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

[(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate (PubChem CID 10892654) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is [(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate
PubChem CID10892654
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name[(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](c1ccccc1)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C20H21NO3/c1-14(2)20(22)24-18(15-9-5-3-6-10-15)17-13-23-19(21-17)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3/t17-,18-/m0/s1
InChIKeyZRUVRTROAKNTTD-ROUUACIJSA-N
XLogP3.77
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate
CID 10706789
[(1S)-3-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate
CID 10491782
[cyclohexyl(phenyl)methyl] 2-methylpropanoate;propane
CID 158475695
[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate
CID 170712309
benzyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201142
methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate
CID 10561491
4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-amine
CID 59323805
2-[4-phenyl-2-[5-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 155898661
4-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzaldehyde
CID 54342974
[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]diazene
CID 90862871
[(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate
CID 10622819
[[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate
CID 11015504

Frequently Asked Questions

What is the IUPAC name of [(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate?
The IUPAC name of [(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate (CID 10892654) is [(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate.
What is the SMILES notation for [(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate?
The canonical SMILES for [(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate is CC(C)C(=O)O[C@@H](c1ccccc1)[C@@H]1COC(c2ccccc2)=N1.
What is the InChIKey of [(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate?
The InChIKey is ZRUVRTROAKNTTD-ROUUACIJSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14(2)20(22)24-18(15-9-5-3-6-10-15)17-13-23-19(21-17)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of [(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate?
[(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate has a molecular weight of 323.39 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate is sourced from PubChem (CID 10892654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).