methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate

C31H36FNO6 — CID 126576888

About methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate

methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate (PubChem CID 126576888) has the molecular formula C31H36FNO6 and a molecular weight of 537.63 g/mol. Its IUPAC name is methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate
• PubChem CID: 126576888
• Molecular Formula: C31H36FNO6
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.25
• IUPAC Name: methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate
• SMILES: COC(=O)C[C@H](c1cccc(OCc2noc(-c3cc(OC)ccc3F)c2OCC2CC(C)(C)C2)c1)C1CC1
• InChI: InChI=1S/C31H36FNO6/c1-31(2)15-19(16-31)17-38-30-27(33-39-29(30)25-13-22(35-3)10-11-26(25)32)18-37-23-7-5-6-21(12-23)24(20-8-9-20)14-28(34)36-4/h5-7,10-13,19-20,24H,8-9,14-18H2,1-4H3/t24-/m0/s1
• InChIKey: NUSDCWIWPIGWEI-DEOSSOPVSA-N
• XLogP: 6.94
• TPSA: 80.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate?

The IUPAC name of methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate (CID 126576888) is methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate?

The canonical SMILES for methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate is COC(=O)C[C@H](c1cccc(OCc2noc(-c3cc(OC)ccc3F)c2OCC2CC(C)(C)C2)c1)C1CC1.

What is the InChIKey of methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate?

The InChIKey is NUSDCWIWPIGWEI-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H36FNO6/c1-31(2)15-19(16-31)17-38-30-27(33-39-29(30)25-13-22(35-3)10-11-26(25)32)18-37-23-7-5-6-21(12-23)24(20-8-9-20)14-28(34)36-4/h5-7,10-13,19-20,24H,8-9,14-18H2,1-4H3/t24-/m0/s1.

What are the key properties of methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate?

methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate has a molecular weight of 537.63 g/mol, XLogP of 6.94, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 126576888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).