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

C31H31FN2O5 — CID 57393114

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

4-[[(2S,4S)-4-fluoro-1-[2-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 57393114) has the molecular formula C31H31FN2O5 and a molecular weight of 530.60 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-(2-naphthalen-1-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-naphthalen-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 57393114
• Molecular Formula: C31H31FN2O5
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.22
• IUPAC Name: 4-[[(2S,4S)-4-fluoro-1-[2-(2-naphthalen-1-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(-c4cccc5ccccc45)oc3c2)CC1
• InChI: InChI=1S/C31H31FN2O5/c32-22-16-23(18-38-24-11-9-21(10-12-24)31(36)37)34(17-22)29(35)15-19-8-13-27-28(14-19)39-30(33-27)26-7-3-5-20-4-1-2-6-25(20)26/h1-8,13-14,21-24H,9-12,15-18H2,(H,36,37)/t21?,22-,23-,24?/m0/s1
• InChIKey: ALCHMRILFLZKQW-XZZNXKJUSA-N
• XLogP: 5.79
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-(2-naphthalen-1-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-naphthalen-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 57393114) is 4-[[(2S,4S)-4-fluoro-1-[2-(2-naphthalen-1-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-naphthalen-1-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-naphthalen-1-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(-c4cccc5ccccc45)oc3c2)CC1.

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

The InChIKey is ALCHMRILFLZKQW-XZZNXKJUSA-N. The full InChI is InChI=1S/C31H31FN2O5/c32-22-16-23(18-38-24-11-9-21(10-12-24)31(36)37)34(17-22)29(35)15-19-8-13-27-28(14-19)39-30(33-27)26-7-3-5-20-4-1-2-6-25(20)26/h1-8,13-14,21-24H,9-12,15-18H2,(H,36,37)/t21?,22-,23-,24?/m0/s1.

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

4-[[(2S,4S)-4-fluoro-1-[2-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 530.60 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S)-4-fluoro-1-[2-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57393114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).