methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate

C29H27F2N3O5 — CID 58778812

About methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate

methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate (PubChem CID 58778812) has the molecular formula C29H27F2N3O5 and a molecular weight of 535.55 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
• PubChem CID: 58778812
• Molecular Formula: C29H27F2N3O5
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.19
• IUPAC Name: methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
• SMILES: COC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(Nc4ccccc4C)oc3c2F)cc1
• InChI: InChI=1S/C29H27F2N3O5/c1-17-5-3-4-6-23(17)32-29-33-24-12-9-19(26(31)27(24)39-29)13-25(35)34-15-20(30)14-21(34)16-38-22-10-7-18(8-11-22)28(36)37-2/h3-12,20-21H,13-16H2,1-2H3,(H,32,33)/t20-,21-/m0/s1
• InChIKey: CGLPVDAMTCETOW-SFTDATJTSA-N
• XLogP: 5.37
• 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	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?

The IUPAC name of methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate (CID 58778812) is methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate.

What is the SMILES notation for methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?

The canonical SMILES for methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate is COC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(Nc4ccccc4C)oc3c2F)cc1.

What is the InChIKey of methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?

The InChIKey is CGLPVDAMTCETOW-SFTDATJTSA-N. The full InChI is InChI=1S/C29H27F2N3O5/c1-17-5-3-4-6-23(17)32-29-33-24-12-9-19(26(31)27(24)39-29)13-25(35)34-15-20(30)14-21(34)16-38-22-10-7-18(8-11-22)28(36)37-2/h3-12,20-21H,13-16H2,1-2H3,(H,32,33)/t20-,21-/m0/s1.

What are the key properties of methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?

methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-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 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 58778812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).