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

C18H17NO3Se — CID 11199655

IUPACmethyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccccc2)O[C@H]1C[Se]c1ccccc1
InChIInChI=1S/C18H17NO3Se/c1-21-18(20)16-15(12-23-14-10-6-3-7-11-14)22-17(19-16)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-/m0/s1
InChIKeyGCWYIPDMQSGNMH-HOTGVXAUSA-N
MW374.30 g/mol
LogP1.82
Rot. Bonds5

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

methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 11199655) has the molecular formula C18H17NO3Se and a molecular weight of 374.30 g/mol. Its IUPAC name is methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID11199655
Molecular FormulaC18H17NO3Se
Molecular Weight374.30 g/mol
Exact Mass375.04
IUPAC Namemethyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccccc2)O[C@H]1C[Se]c1ccccc1
InChIInChI=1S/C18H17NO3Se/c1-21-18(20)16-15(12-23-14-10-6-3-7-11-14)22-17(19-16)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-/m0/s1
InChIKeyGCWYIPDMQSGNMH-HOTGVXAUSA-N
XLogP1.82
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11142748
methyl (4S,5R)-5-(5-methylfuran-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762759
methyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762781
methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762865
methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 70260974
methyl (4S,5S)-2-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14923484
methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15833692
methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene
CID 145355875
methyl (4R,5S)-2-(4-methoxyphenyl)-5-pyridin-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10403226
methyl (4S,5R)-5-(furan-2-yl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11289607
methyl (4R,5S)-5-(furan-2-yl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10380113
methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate
CID 11215506

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 11199655) is methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@H]1N=C(c2ccccc2)O[C@H]1C[Se]c1ccccc1.
What is the InChIKey of methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is GCWYIPDMQSGNMH-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H17NO3Se/c1-21-18(20)16-15(12-23-14-10-6-3-7-11-14)22-17(19-16)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-/m0/s1.
What are the key properties of methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 374.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11199655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).