trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C18H20N2O5 — CID 155165065

IUPACtrans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2onc(C)c2C=O)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C18H20N2O5/c1-10-14(9-21)17(25-20-10)15-6-7-16(11(2)19-15)24-13-5-3-4-12(8-13)18(22)23/h6-7,9,12-13H,3-5,8H2,1-2H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyWVAGLNUKYCDTKD-STQMWFEESA-N
MW344.37 g/mol
LogP3.19
Rot. Bonds5

About trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155165065) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID155165065
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Nametrans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2onc(C)c2C=O)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C18H20N2O5/c1-10-14(9-21)17(25-20-10)15-6-7-16(11(2)19-15)24-13-5-3-4-12(8-13)18(22)23/h6-7,9,12-13H,3-5,8H2,1-2H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyWVAGLNUKYCDTKD-STQMWFEESA-N
XLogP3.19
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155165065) is trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2onc(C)c2C=O)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is WVAGLNUKYCDTKD-STQMWFEESA-N. The full InChI is InChI=1S/C18H20N2O5/c1-10-14(9-21)17(25-20-10)15-6-7-16(11(2)19-15)24-13-5-3-4-12(8-13)18(22)23/h6-7,9,12-13H,3-5,8H2,1-2H3,(H,22,23)/t12-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155165065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).