4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid

C17H20N2O3 — CID 122034641

IUPAC4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid
SMILESCc1c(NC2CCC(C(=O)O)CC2)cccc1-c1ncco1
InChIInChI=1S/C17H20N2O3/c1-11-14(16-18-9-10-22-16)3-2-4-15(11)19-13-7-5-12(6-8-13)17(20)21/h2-4,9-10,12-13,19H,5-8H2,1H3,(H,20,21)
InChIKeyJBRXTNLIGDGVCH-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.71
Rot. Bonds4

About 4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid

4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid (PubChem CID 122034641) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid
PubChem CID122034641
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid
SMILESCc1c(NC2CCC(C(=O)O)CC2)cccc1-c1ncco1
InChIInChI=1S/C17H20N2O3/c1-11-14(16-18-9-10-22-16)3-2-4-15(11)19-13-7-5-12(6-8-13)17(20)21/h2-4,9-10,12-13,19H,5-8H2,1H3,(H,20,21)
InChIKeyJBRXTNLIGDGVCH-UHFFFAOYSA-N
XLogP3.71
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid (CID 122034641) is 4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid is Cc1c(NC2CCC(C(=O)O)CC2)cccc1-c1ncco1.
What is the InChIKey of 4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is JBRXTNLIGDGVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-14(16-18-9-10-22-16)3-2-4-15(11)19-13-7-5-12(6-8-13)17(20)21/h2-4,9-10,12-13,19H,5-8H2,1H3,(H,20,21).
What are the key properties of 4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid?
4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122034641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).