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

C25H31FN2O6 — CID 155165473

IUPAC3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(OC3CCCC(F)(C(=O)O)C3)cc2)c1COC(=O)N(C)C1CCCC1
InChIInChI=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)
InChIKeyVCGFXVWXUYODAX-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.28
Rot. Bonds7

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

3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid (PubChem CID 155165473) has the molecular formula C25H31FN2O6 and a molecular weight of 474.53 g/mol. Its IUPAC name is 3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid
PubChem CID155165473
Molecular FormulaC25H31FN2O6
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(OC3CCCC(F)(C(=O)O)C3)cc2)c1COC(=O)N(C)C1CCCC1
InChIInChI=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)
InChIKeyVCGFXVWXUYODAX-UHFFFAOYSA-N
XLogP5.28
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of 3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid (CID 155165473) is 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 3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(OC3CCCC(F)(C(=O)O)C3)cc2)c1COC(=O)N(C)C1CCCC1.
What is the InChIKey of 3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid?
The InChIKey is VCGFXVWXUYODAX-UHFFFAOYSA-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).
What are the key properties of 3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid?
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 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 155165473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).