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

C18H17NO3 — CID 70260974

IUPACmethyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
SMILESCOC(=O)C1OC(c2ccccc2)=N[C@H]1Cc1ccccc1
InChIInChI=1S/C18H17NO3/c1-21-18(20)16-15(12-13-8-4-2-5-9-13)19-17(22-16)14-10-6-3-7-11-14/h2-11,15-16H,12H2,1H3/t15-,16?/m0/s1
InChIKeyKPKYKLMPRYMUCV-VYRBHSGPSA-N
MW295.34 g/mol
LogP2.62
Rot. Bonds4

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

methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate (PubChem CID 70260974) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
PubChem CID70260974
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namemethyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
SMILESCOC(=O)C1OC(c2ccccc2)=N[C@H]1Cc1ccccc1
InChIInChI=1S/C18H17NO3/c1-21-18(20)16-15(12-13-8-4-2-5-9-13)19-17(22-16)14-10-6-3-7-11-14/h2-11,15-16H,12H2,1H3/t15-,16?/m0/s1
InChIKeyKPKYKLMPRYMUCV-VYRBHSGPSA-N
XLogP2.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 10017392
methyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate
CID 11129519
methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11199655
ethyl 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 23561154
(4-methoxyphenyl)methyl (4S,5S)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 12044132
methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11142748
2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid
CID 18377518
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,5S)-2-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14923484
(4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 70256728

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate (CID 70260974) is methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate is COC(=O)C1OC(c2ccccc2)=N[C@H]1Cc1ccccc1.
What is the InChIKey of methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?
The InChIKey is KPKYKLMPRYMUCV-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H17NO3/c1-21-18(20)16-15(12-13-8-4-2-5-9-13)19-17(22-16)14-10-6-3-7-11-14/h2-11,15-16H,12H2,1H3/t15-,16?/m0/s1.
What are the key properties of methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?
methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 70260974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).