methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate

C29H27F2N3O5 — CID 58778758

About methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate

methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate (PubChem CID 58778758) has the molecular formula C29H27F2N3O5 and a molecular weight of 535.55 g/mol. Its IUPAC name is methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
• PubChem CID: 58778758
• Molecular Formula: C29H27F2N3O5
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.19
• IUPAC Name: methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
• SMILES: COC(=O)c1ccc(OC[C@@H]2CC(F)(F)CN2C(=O)Cc2ccc3nc(Nc4ccccc4C)oc3c2)cc1
• InChI: InChI=1S/C29H27F2N3O5/c1-18-5-3-4-6-23(18)32-28-33-24-12-7-19(13-25(24)39-28)14-26(35)34-17-29(30,31)15-21(34)16-38-22-10-8-20(9-11-22)27(36)37-2/h3-13,21H,14-17H2,1-2H3,(H,32,33)/t21-/m0/s1
• InChIKey: YJWDGDNNDBQODN-NRFANRHFSA-N
• XLogP: 5.52
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?

The IUPAC name of methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate (CID 58778758) is methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate.

What is the SMILES notation for methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?

The canonical SMILES for methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate is COC(=O)c1ccc(OC[C@@H]2CC(F)(F)CN2C(=O)Cc2ccc3nc(Nc4ccccc4C)oc3c2)cc1.

What is the InChIKey of methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?

The InChIKey is YJWDGDNNDBQODN-NRFANRHFSA-N. The full InChI is InChI=1S/C29H27F2N3O5/c1-18-5-3-4-6-23(18)32-28-33-24-12-7-19(13-25(24)39-28)14-26(35)34-17-29(30,31)15-21(34)16-38-22-10-8-20(9-11-22)27(36)37-2/h3-13,21H,14-17H2,1-2H3,(H,32,33)/t21-/m0/s1.

What are the key properties of methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?

methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate has a molecular weight of 535.55 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 58778758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).