methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate

C12H12N2O4 — CID 110728836

IUPACmethyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2ncoc2c1
InChIInChI=1S/C12H12N2O4/c1-17-12(16)5-4-11(15)14-8-2-3-9-10(6-8)18-7-13-9/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyYTPNEJBZZQFOCV-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.72
Rot. Bonds4

About methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate

methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate (PubChem CID 110728836) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate
PubChem CID110728836
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2ncoc2c1
InChIInChI=1S/C12H12N2O4/c1-17-12(16)5-4-11(15)14-8-2-3-9-10(6-8)18-7-13-9/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyYTPNEJBZZQFOCV-UHFFFAOYSA-N
XLogP1.72
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzoxazol-6-yl)butanamide
CID 110728829
N-(1,3-benzoxazol-6-yl)acetamide
CID 54228397
N-(1,3-benzoxazol-6-yl)-2-(2-methoxyphenoxy)acetamide
CID 110728880
3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide
CID 115154852
1,3-benzoxazol-6-ylcarbamic acid
CID 115170663
N-(1,3-benzoxazol-6-yl)-2-(4-fluorophenyl)acetamide
CID 110728862
2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid
CID 115180959
methyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate
CID 110771867
1-(1,3-benzoxazol-6-yl)-3-propylurea
CID 110748641
N-(1,3-benzoxazol-6-yl)-4-(methylamino)benzamide
CID 115161080
3-amino-N-(1,3-benzoxazol-6-yl)-2-methylpropanamide
CID 115153507
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate
CID 110662078

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate (CID 110728836) is methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc2ncoc2c1.
What is the InChIKey of methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate?
The InChIKey is YTPNEJBZZQFOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-17-12(16)5-4-11(15)14-8-2-3-9-10(6-8)18-7-13-9/h2-3,6-7H,4-5H2,1H3,(H,14,15).
What are the key properties of methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate?
methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate has a molecular weight of 248.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate is sourced from PubChem (CID 110728836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).