4-[[(2S,4S)-4-fluoro-1-[2-(2-quinolin-4-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C30H30FN3O5 — CID 57400043

About 4-[[(2S,4S)-4-fluoro-1-[2-(2-quinolin-4-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-4-fluoro-1-[2-(2-quinolin-4-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 57400043) has the molecular formula C30H30FN3O5 and a molecular weight of 531.58 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-(2-quinolin-4-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S)-4-fluoro-1-[2-(2-quinolin-4-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 57400043
• Molecular Formula: C30H30FN3O5
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.22
• IUPAC Name: 4-[[(2S,4S)-4-fluoro-1-[2-(2-quinolin-4-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(-c4ccnc5ccccc45)oc3c2)CC1
• InChI: InChI=1S/C30H30FN3O5/c31-20-15-21(17-38-22-8-6-19(7-9-22)30(36)37)34(16-20)28(35)14-18-5-10-26-27(13-18)39-29(33-26)24-11-12-32-25-4-2-1-3-23(24)25/h1-5,10-13,19-22H,6-9,14-17H2,(H,36,37)/t19?,20-,21-,22?/m0/s1
• InChIKey: ZIFKLSNKEKHEPU-INAZGPRKSA-N
• XLogP: 5.18
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-(2-quinolin-4-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-(2-quinolin-4-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 57400043) is 4-[[(2S,4S)-4-fluoro-1-[2-(2-quinolin-4-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-[2-(2-quinolin-4-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-[2-(2-quinolin-4-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(-c4ccnc5ccccc45)oc3c2)CC1.

What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-(2-quinolin-4-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The InChIKey is ZIFKLSNKEKHEPU-INAZGPRKSA-N. The full InChI is InChI=1S/C30H30FN3O5/c31-20-15-21(17-38-22-8-6-19(7-9-22)30(36)37)34(16-20)28(35)14-18-5-10-26-27(13-18)39-29(33-26)24-11-12-32-25-4-2-1-3-23(24)25/h1-5,10-13,19-22H,6-9,14-17H2,(H,36,37)/t19?,20-,21-,22?/m0/s1.

What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-(2-quinolin-4-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

4-[[(2S,4S)-4-fluoro-1-[2-(2-quinolin-4-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 531.58 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S)-4-fluoro-1-[2-(2-quinolin-4-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57400043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).