2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid

C13H17NO3 — CID 104842353

IUPAC2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(C2C3CCCCC32)oc1C(=O)O
InChIInChI=1S/C13H17NO3/c1-2-9-11(13(15)16)17-12(14-9)10-7-5-3-4-6-8(7)10/h7-8,10H,2-6H2,1H3,(H,15,16)
InChIKeyCSIRCGLIIRLDNC-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.84
Rot. Bonds3

About 2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid

2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (PubChem CID 104842353) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
PubChem CID104842353
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(C2C3CCCCC32)oc1C(=O)O
InChIInChI=1S/C13H17NO3/c1-2-9-11(13(15)16)17-12(14-9)10-7-5-3-4-6-8(7)10/h7-8,10H,2-6H2,1H3,(H,15,16)
InChIKeyCSIRCGLIIRLDNC-UHFFFAOYSA-N
XLogP2.84
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid with MolForge

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Related Compounds

4-ethyl-2-(3-tricyclo[3.2.1.02,4]octanyl)-1,3-oxazole-5-carboxylic acid
CID 114097257
4-ethyl-2-[2-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid
CID 104842470
4-ethyl-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid
CID 104842551
4-ethyl-2-[(2R,3R)-2-methyloxolan-3-yl]-1,3-oxazole-5-carboxylic acid
CID 124597917
2-(4-tert-butylcyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842337
methyl 2-(7-bicyclo[4.1.0]heptanyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
CID 114371958
ethyl 2-cyclopentyl-4-ethyl-1,3-oxazole-5-carboxylate
CID 104842750
2-(1-cyclopropylethyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842413
2-(2,2-dimethylcyclopropyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 107003583
dimethyl 2-(6-bicyclo[3.1.0]hexanyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953604
4-ethyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 83673039
4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid
CID 114374696

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (CID 104842353) is 2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is CCc1nc(C2C3CCCCC32)oc1C(=O)O.
What is the InChIKey of 2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is CSIRCGLIIRLDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-9-11(13(15)16)17-12(14-9)10-7-5-3-4-6-8(7)10/h7-8,10H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.1.0]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 104842353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).