2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid

C15H19NO4 — CID 114764820

IUPAC2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid
SMILESCCC(CC)(Cc1nc2c(OC)cccc2o1)C(=O)O
InChIInChI=1S/C15H19NO4/c1-4-15(5-2,14(17)18)9-12-16-13-10(19-3)7-6-8-11(13)20-12/h6-8H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyXPQNJSCGWDXCNX-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.27
Rot. Bonds6

About 2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid

2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid (PubChem CID 114764820) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid
PubChem CID114764820
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid
SMILESCCC(CC)(Cc1nc2c(OC)cccc2o1)C(=O)O
InChIInChI=1S/C15H19NO4/c1-4-15(5-2,14(17)18)9-12-16-13-10(19-3)7-6-8-11(13)20-12/h6-8H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyXPQNJSCGWDXCNX-UHFFFAOYSA-N
XLogP3.27
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 114764916
2-(chloromethyl)-4-methoxy-1,3-benzoxazole
CID 11820045
2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid
CID 138472648
methyl 4-methoxy-1,3-benzoxazole-2-carboxylate
CID 135000177
4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine
CID 114764864
7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole
CID 159907783
2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid
CID 83859383
3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine
CID 114764850
4-methoxy-2-(piperidin-4-yloxymethyl)-1,3-benzoxazole
CID 114764927
4-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole
CID 114765024
2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid
CID 81434287
methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid (CID 114764820) is 2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid is CCC(CC)(Cc1nc2c(OC)cccc2o1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid?
The InChIKey is XPQNJSCGWDXCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-15(5-2,14(17)18)9-12-16-13-10(19-3)7-6-8-11(13)20-12/h6-8H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid?
2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid has a molecular weight of 277.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid is sourced from PubChem (CID 114764820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).