4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid

C13H14N2O4 — CID 115163729

IUPAC4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc2ncoc2c1
InChIInChI=1S/C13H14N2O4/c16-12(3-4-13(17)18)14-6-5-9-1-2-10-11(7-9)19-8-15-10/h1-2,7-8H,3-6H2,(H,14,16)(H,17,18)
InChIKeyAGCWAGJUDMJGMD-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.35
Rot. Bonds6

About 4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid

4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 115163729) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid
PubChem CID115163729
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc2ncoc2c1
InChIInChI=1S/C13H14N2O4/c16-12(3-4-13(17)18)14-6-5-9-1-2-10-11(7-9)19-8-15-10/h1-2,7-8H,3-6H2,(H,14,16)(H,17,18)
InChIKeyAGCWAGJUDMJGMD-UHFFFAOYSA-N
XLogP1.35
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(4-chlorophenyl)acetamide
CID 110790940
N-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylbutanamide
CID 110790910
3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide
CID 115154356
1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea
CID 115169389
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(3-chlorophenyl)acetamide
CID 110790983
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 110796037
4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid
CID 115163730
phenyl N-[2-(1,3-benzoxazol-6-yl)ethyl]carbamate
CID 110790963
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 110796038
N-(1,3-benzoxazol-6-ylmethyl)butanamide
CID 110784925
N-[2-(1,3-benzoxazol-6-yl)ethyl]-4-chlorobenzamide
CID 110790949
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(3-methylphenoxy)acetamide
CID 110790987

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid (CID 115163729) is 4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCc1ccc2ncoc2c1.
What is the InChIKey of 4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is AGCWAGJUDMJGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-12(3-4-13(17)18)14-6-5-9-1-2-10-11(7-9)19-8-15-10/h1-2,7-8H,3-6H2,(H,14,16)(H,17,18).
What are the key properties of 4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid?
4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 115163729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).