3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid

C19H26N2O3 — CID 15941234

IUPAC3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCc1cc2onc(C3CCN(CC(C)(C)C(=O)O)CC3)c2cc1C
InChIInChI=1S/C19H26N2O3/c1-12-9-15-16(10-13(12)2)24-20-17(15)14-5-7-21(8-6-14)11-19(3,4)18(22)23/h9-10,14H,5-8,11H2,1-4H3,(H,22,23)
InChIKeySWKSRNOMTXEIRI-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.73
Rot. Bonds4

About 3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid

3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 15941234) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID15941234
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCc1cc2onc(C3CCN(CC(C)(C)C(=O)O)CC3)c2cc1C
InChIInChI=1S/C19H26N2O3/c1-12-9-15-16(10-13(12)2)24-20-17(15)14-5-7-21(8-6-14)11-19(3,4)18(22)23/h9-10,14H,5-8,11H2,1-4H3,(H,22,23)
InChIKeySWKSRNOMTXEIRI-UHFFFAOYSA-N
XLogP3.73
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid (CID 15941234) is 3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid is Cc1cc2onc(C3CCN(CC(C)(C)C(=O)O)CC3)c2cc1C.
What is the InChIKey of 3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is SWKSRNOMTXEIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-12-9-15-16(10-13(12)2)24-20-17(15)14-5-7-21(8-6-14)11-19(3,4)18(22)23/h9-10,14H,5-8,11H2,1-4H3,(H,22,23).
What are the key properties of 3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 330.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,6-dimethyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 15941234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).