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

C25H31FN2O6 — CID 163514917

IUPACtrans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(F)c2)c1COC(=O)N(C)C1CCCC1
InChIInChI=1S/C25H31FN2O6/c1-15-20(14-32-25(31)28(2)18-7-3-4-8-18)23(34-27-15)16-10-11-22(21(26)13-16)33-19-9-5-6-17(12-19)24(29)30/h10-11,13,17-19H,3-9,12,14H2,1-2H3,(H,29,30)/t17-,19-/m0/s1
InChIKeyVQRKJPSGHJGMCQ-HKUYNNGSSA-N
MW474.53 g/mol
LogP5.32
Rot. Bonds7

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

trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid (PubChem CID 163514917) has the molecular formula C25H31FN2O6 and a molecular weight of 474.53 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
PubChem CID163514917
Molecular FormulaC25H31FN2O6
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Nametrans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(F)c2)c1COC(=O)N(C)C1CCCC1
InChIInChI=1S/C25H31FN2O6/c1-15-20(14-32-25(31)28(2)18-7-3-4-8-18)23(34-27-15)16-10-11-22(21(26)13-16)33-19-9-5-6-17(12-19)24(29)30/h10-11,13,17-19H,3-9,12,14H2,1-2H3,(H,29,30)/t17-,19-/m0/s1
InChIKeyVQRKJPSGHJGMCQ-HKUYNNGSSA-N
XLogP5.32
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 ≤ 55.32
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
3-[4-[[3-(3,5-Dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127046662
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-Methylpiperidin-1-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 3911319
2-Methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 155541541
4-[(5-Methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 155543008
N-(3-hydroxypropyl)-N-methyl-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 155555605

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid (CID 163514917) is trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(F)c2)c1COC(=O)N(C)C1CCCC1.
What is the InChIKey of trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is VQRKJPSGHJGMCQ-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H31FN2O6/c1-15-20(14-32-25(31)28(2)18-7-3-4-8-18)23(34-27-15)16-10-11-22(21(26)13-16)33-19-9-5-6-17(12-19)24(29)30/h10-11,13,17-19H,3-9,12,14H2,1-2H3,(H,29,30)/t17-,19-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 474.53 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163514917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).