methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C21H23NO4 — CID 11142748

IUPACmethyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccccc2)O[C@H]1CCCOCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-24-21(23)19-18(26-20(22-19)17-11-6-3-7-12-17)13-8-14-25-15-16-9-4-2-5-10-16/h2-7,9-12,18-19H,8,13-15H2,1H3/t18-,19-/m0/s1
InChIKeyJBQXBDGBVAOVCY-OALUTQOASA-N
MW353.42 g/mol
LogP3.37
Rot. Bonds8

About methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 11142748) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID11142748
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccccc2)O[C@H]1CCCOCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-24-21(23)19-18(26-20(22-19)17-11-6-3-7-12-17)13-8-14-25-15-16-9-4-2-5-10-16/h2-7,9-12,18-19H,8,13-15H2,1H3/t18-,19-/m0/s1
InChIKeyJBQXBDGBVAOVCY-OALUTQOASA-N
XLogP3.37
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
CID 135054286
methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 15984755
methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 70260974
methyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762781
methyl (4S,5R)-5-(5-methylfuran-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762759
methyl 8-phenylmethoxyoctanoate
CID 562206
methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762865
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
methyl (4S,5S)-2-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14923484
2-phenyl-3-(3-phenylmethoxypropyl)oxirane
CID 13389573
2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 10017392
methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate
CID 25258640

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 11142748) is methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@H]1N=C(c2ccccc2)O[C@H]1CCCOCc1ccccc1.
What is the InChIKey of methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is JBQXBDGBVAOVCY-OALUTQOASA-N. The full InChI is InChI=1S/C21H23NO4/c1-24-21(23)19-18(26-20(22-19)17-11-6-3-7-12-17)13-8-14-25-15-16-9-4-2-5-10-16/h2-7,9-12,18-19H,8,13-15H2,1H3/t18-,19-/m0/s1.
What are the key properties of methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11142748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).