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

C25H31FN2O6 — CID 155180698

IUPACtrans-(1S,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@@H]3CCC[C@@](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)/t20-,25+/m1/s1
InChIKeyVCGFXVWXUYODAX-NLFFAJNJSA-N
MW474.53 g/mol
LogP5.28
Rot. Bonds7

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

trans-(1S,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid (PubChem CID 155180698) has the molecular formula C25H31FN2O6 and a molecular weight of 474.53 g/mol. Its IUPAC name is trans-(1S,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid
PubChem CID155180698
Molecular FormulaC25H31FN2O6
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Nametrans-(1S,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@@H]3CCC[C@@](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)/t20-,25+/m1/s1
InChIKeyVCGFXVWXUYODAX-NLFFAJNJSA-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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Related Compounds

trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 146814403
trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 150009801
trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155180704
trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 166634606
[2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2998368
3-[4-[[3-Cyclopentyloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127046664
3-[4-[[3-(3,5-Dimethyl-1,2-oxazol-4-yl)-5-propan-2-yloxyphenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127047532
trans-(1R,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 166627790
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2667032
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 3911319
[(1-Cyanocyclohexyl)(methyl)carbamoyl]methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7299108
4-[6-(3,5-Diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid
CID 13450879

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid (CID 155180698) is trans-(1S,3R)-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 trans-(1S,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-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 trans-(1S,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid?
The InChIKey is VCGFXVWXUYODAX-NLFFAJNJSA-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+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid?
trans-(1S,3R)-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 trans-(1S,3R)-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 155180698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).