3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid

C18H19NO5 — CID 155415047

IUPAC3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCc1noc(-c2ccc(OC3CC4C(C3)C4C(=O)O)cc2)c1CO
InChIInChI=1S/C18H19NO5/c1-9-15(8-20)17(24-19-9)10-2-4-11(5-3-10)23-12-6-13-14(7-12)16(13)18(21)22/h2-5,12-14,16,20H,6-8H2,1H3,(H,21,22)
InChIKeyMJAZNMNFFCMNBV-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.63
Rot. Bonds5

About 3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid

3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 155415047) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID155415047
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCc1noc(-c2ccc(OC3CC4C(C3)C4C(=O)O)cc2)c1CO
InChIInChI=1S/C18H19NO5/c1-9-15(8-20)17(24-19-9)10-2-4-11(5-3-10)23-12-6-13-14(7-12)16(13)18(21)22/h2-5,12-14,16,20H,6-8H2,1H3,(H,21,22)
InChIKeyMJAZNMNFFCMNBV-UHFFFAOYSA-N
XLogP2.63
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid (CID 155415047) is 3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid is Cc1noc(-c2ccc(OC3CC4C(C3)C4C(=O)O)cc2)c1CO.
What is the InChIKey of 3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is MJAZNMNFFCMNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-9-15(8-20)17(24-19-9)10-2-4-11(5-3-10)23-12-6-13-14(7-12)16(13)18(21)22/h2-5,12-14,16,20H,6-8H2,1H3,(H,21,22).
What are the key properties of 3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid?
3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 329.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 155415047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).