3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid

C14H18N2O3 — CID 116907995

IUPAC3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid
SMILESCN(C)C(c1ccc2ncoc2c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-14(2,13(17)18)12(16(3)4)9-5-6-10-11(7-9)19-8-15-10/h5-8,12H,1-4H3,(H,17,18)
InChIKeyISDMEBJUMFOERG-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.54
Rot. Bonds4

About 3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid

3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid (PubChem CID 116907995) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid
PubChem CID116907995
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid
SMILESCN(C)C(c1ccc2ncoc2c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-14(2,13(17)18)12(16(3)4)9-5-6-10-11(7-9)19-8-15-10/h5-8,12H,1-4H3,(H,17,18)
InChIKeyISDMEBJUMFOERG-UHFFFAOYSA-N
XLogP2.54
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N,N-dimethylethanamine
CID 116914373
1-(1,3-benzoxazol-6-yl)-1-chloro-N,N-dimethylmethanamine
CID 116915255
1-amino-1-(1,3-benzoxazol-6-yl)propan-2-one
CID 116859715
3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)propan-1-ol
CID 116907694
6-propan-2-yl-1,3-benzoxazole
CID 21354846
1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one
CID 116836015
N-(1,3-benzoxazol-6-yl)-2-hydroxy-N,2-dimethylpropanamide
CID 115178685
3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid
CID 117042368
4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid
CID 116938203
2-(1,3-benzoxazol-6-yl)propan-1-ol
CID 117277502
1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 138543085
1-(1,3-benzoxazol-6-yl)-N,N-dimethylbutane-1,4-diamine
CID 116905174

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid (CID 116907995) is 3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid is CN(C)C(c1ccc2ncoc2c1)C(C)(C)C(=O)O.
What is the InChIKey of 3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid?
The InChIKey is ISDMEBJUMFOERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,13(17)18)12(16(3)4)9-5-6-10-11(7-9)19-8-15-10/h5-8,12H,1-4H3,(H,17,18).
What are the key properties of 3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid?
3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 116907995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).