cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid

C25H31FN2O6 — CID 167131316

About cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid

cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid (PubChem CID 167131316) has the molecular formula C25H31FN2O6 and a molecular weight of 474.53 g/mol. Its IUPAC name is cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid
• PubChem CID: 167131316
• Molecular Formula: C25H31FN2O6
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.22
• IUPAC Name: cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(O[C@H]3CCC[C@@](F)(C(=O)O)C3)cc2)c1COC(=O)N(C)C1CCCC1
• InChI: InChI=1S/C25H31FN2O6/c1-16-21(15-32-24(31)28(2)18-6-3-4-7-18)22(34-27-16)17-9-11-19(12-10-17)33-20-8-5-13-25(26,14-20)23(29)30/h9-12,18,20H,3-8,13-15H2,1-2H3,(H,29,30)/t20-,25-/m0/s1
• InChIKey: VCGFXVWXUYODAX-CPJSRVTESA-N
• XLogP: 5.28
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid (CID 167131316) is cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CCC[C@@](F)(C(=O)O)C3)cc2)c1COC(=O)N(C)C1CCCC1.

What is the InChIKey of cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid?

The InChIKey is VCGFXVWXUYODAX-CPJSRVTESA-N. The full InChI is InChI=1S/C25H31FN2O6/c1-16-21(15-32-24(31)28(2)18-6-3-4-7-18)22(34-27-16)17-9-11-19(12-10-17)33-20-8-5-13-25(26,14-20)23(29)30/h9-12,18,20H,3-8,13-15H2,1-2H3,(H,29,30)/t20-,25-/m0/s1.

What are the key properties of cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid?

cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid has a molecular weight of 474.53 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 167131316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).