methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate

C20H17NO3 — CID 177185415

IUPACmethyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41Cc1cc(-c2ccccc2)no1
InChIInChI=1S/C20H17NO3/c1-23-18(22)20-15-12-16(20)14-17(20)13(15)19(12,14)8-10-7-11(21-24-10)9-5-3-2-4-6-9/h2-7,12-17H,8H2,1H3
InChIKeyWUXGKXWGCMJNCJ-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.80
Rot. Bonds4

About methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate

methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate (PubChem CID 177185415) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate
PubChem CID177185415
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Namemethyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41Cc1cc(-c2ccccc2)no1
InChIInChI=1S/C20H17NO3/c1-23-18(22)20-15-12-16(20)14-17(20)13(15)19(12,14)8-10-7-11(21-24-10)9-5-3-2-4-6-9/h2-7,12-17H,8H2,1H3
InChIKeyWUXGKXWGCMJNCJ-UHFFFAOYSA-N
XLogP2.80
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate
CID 58032908
5-(phenoxymethyl)-3-phenyl-1,2-oxazole
CID 1480808
(3-phenyl-1,2-oxazol-5-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30036377
methyl 3-phenyl-1-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]pyrrolidine-3-carboxylate
CID 171908349
4-(3-phenyl-1,2-oxazol-5-yl)butanoic acid
CID 102036434
2-(4-fluorophenoxy)-1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 78877405
ethyl 1-[(1R,2R)-2-methylcyclopropanecarbonyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylate
CID 92592890
ethyl 1-[(1S,2S)-2-methylcyclopropanecarbonyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylate
CID 92592889
(3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid
CID 165450453
methyl 2-(3-phenyl-1,2-oxazol-5-yl)benzoate
CID 12789637
3-(3-methoxyphenyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
CID 70760747
N,N-dimethyl-1-(3-phenyl-1,2-oxazol-5-yl)methanamine
CID 15761396

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate?
The IUPAC name of methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate (CID 177185415) is methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate?
The canonical SMILES for methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate is COC(=O)C12C3C4C1C1C2C3C41Cc1cc(-c2ccccc2)no1.
What is the InChIKey of methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate?
The InChIKey is WUXGKXWGCMJNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-23-18(22)20-15-12-16(20)14-17(20)13(15)19(12,14)8-10-7-11(21-24-10)9-5-3-2-4-6-9/h2-7,12-17H,8H2,1H3.
What are the key properties of methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate?
methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate is sourced from PubChem (CID 177185415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).