4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid

C12H13NO3 — CID 116926938

IUPAC4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid
SMILESCC(CCc1ccc2ncoc2c1)C(=O)O
InChIInChI=1S/C12H13NO3/c1-8(12(14)15)2-3-9-4-5-10-11(6-9)16-7-13-10/h4-8H,2-3H2,1H3,(H,14,15)
InChIKeyJBTMNRJMRAUPEX-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.48
Rot. Bonds4

About 4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid

4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid (PubChem CID 116926938) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid
PubChem CID116926938
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid
SMILESCC(CCc1ccc2ncoc2c1)C(=O)O
InChIInChI=1S/C12H13NO3/c1-8(12(14)15)2-3-9-4-5-10-11(6-9)16-7-13-10/h4-8H,2-3H2,1H3,(H,14,15)
InChIKeyJBTMNRJMRAUPEX-UHFFFAOYSA-N
XLogP2.48
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(1,3-benzoxazol-6-ylmethyl)propanamide
CID 115152399
4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid
CID 116918442
N-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylbutanamide
CID 110790910
3-(1,3-benzoxazol-6-yl)-N-methylpropanehydrazide
CID 116845001
4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid
CID 115165031
3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide
CID 115154356
2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250335
1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea
CID 115169389
N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206591
4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid
CID 115163729
1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine
CID 115199442
N-[2-(1,3-benzoxazol-6-yl)ethyl]-N-methyl-2-(methylamino)acetamide
CID 115152114

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid?
The IUPAC name of 4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid (CID 116926938) is 4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid?
The canonical SMILES for 4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid is CC(CCc1ccc2ncoc2c1)C(=O)O.
What is the InChIKey of 4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid?
The InChIKey is JBTMNRJMRAUPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(12(14)15)2-3-9-4-5-10-11(6-9)16-7-13-10/h4-8H,2-3H2,1H3,(H,14,15).
What are the key properties of 4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid?
4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid has a molecular weight of 219.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid is sourced from PubChem (CID 116926938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).