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

C25H31FN2O6 — CID 155180605

IUPACtrans-(1R,3R)-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-/m1/s1
InChIKeyVQRKJPSGHJGMCQ-IEBWSBKVSA-N
MW474.53 g/mol
LogP5.32
Rot. Bonds7

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

trans-(1R,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid (PubChem CID 155180605) has the molecular formula C25H31FN2O6 and a molecular weight of 474.53 g/mol. Its IUPAC name is trans-(1R,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
PubChem CID155180605
Molecular FormulaC25H31FN2O6
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Nametrans-(1R,3R)-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-/m1/s1
InChIKeyVQRKJPSGHJGMCQ-IEBWSBKVSA-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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-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-(1R,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid (CID 155180605) is trans-(1R,3R)-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-(1R,3R)-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-(1R,3R)-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-(1R,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is VQRKJPSGHJGMCQ-IEBWSBKVSA-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-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-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-(1R,3R)-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 155180605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).