4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid

C27H37FN2O8 — CID 167398508

About 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid

4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 167398508) has the molecular formula C27H37FN2O8 and a molecular weight of 536.60 g/mol. Its IUPAC name is 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
• PubChem CID: 167398508
• Molecular Formula: C27H37FN2O8
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.25
• IUPAC Name: 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
• SMILES: COc1cc(F)c(OC2CCC(CO)(C(=O)O)CC2)cc1C(=O)NC1COCC1C(=O)NCC1(C)CCC1
• InChI: InChI=1S/C27H37FN2O8/c1-26(6-3-7-26)14-29-23(32)18-12-37-13-20(18)30-24(33)17-10-22(19(28)11-21(17)36-2)38-16-4-8-27(15-31,9-5-16)25(34)35/h10-11,16,18,20,31H,3-9,12-15H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)
• InChIKey: GJNBUUUWJKILFH-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid (CID 167398508) is 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(CO)(C(=O)O)CC2)cc1C(=O)NC1COCC1C(=O)NCC1(C)CCC1.

What is the InChIKey of 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?

The InChIKey is GJNBUUUWJKILFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O8/c1-26(6-3-7-26)14-29-23(32)18-12-37-13-20(18)30-24(33)17-10-22(19(28)11-21(17)36-2)38-16-4-8-27(15-31,9-5-16)25(34)35/h10-11,16,18,20,31H,3-9,12-15H2,1-2H3,(H,29,32)(H,30,33)(H,34,35).

What are the key properties of 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?

4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 536.60 g/mol, XLogP of 2.27, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167398508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).