butyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate

C14H18N2O4 — CID 82345287

IUPACbutyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCCCCOC(=O)C(C)n1c(=O)oc2cccc(N)c21
InChIInChI=1S/C14H18N2O4/c1-3-4-8-19-13(17)9(2)16-12-10(15)6-5-7-11(12)20-14(16)18/h5-7,9H,3-4,8,15H2,1-2H3
InChIKeyLLKYLRRURKTICP-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.08
Rot. Bonds5

About butyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate

butyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 82345287) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is butyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Namebutyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID82345287
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namebutyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCCCCOC(=O)C(C)n1c(=O)oc2cccc(N)c21
InChIInChI=1S/C14H18N2O4/c1-3-4-8-19-13(17)9(2)16-12-10(15)6-5-7-11(12)20-14(16)18/h5-7,9H,3-4,8,15H2,1-2H3
InChIKeyLLKYLRRURKTICP-UHFFFAOYSA-N
XLogP2.08
TPSA87.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-butyl-1,3-benzoxazol-2-one
CID 82345336
butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate
CID 82067291
2-methoxyethyl 2-(4-amino-2-ethylbenzimidazol-1-yl)propanoate
CID 82067218
N-ethyl-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 60601414
butyl 2-(2,6-diethylanilino)propanoate
CID 20574818
N-[2-(4-chlorophenoxy)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 134006814
propyl 2-(2-aminobenzimidazol-1-yl)propanoate
CID 82358921
pentyl 4-oxochromene-2-carboxylate
CID 141077364
butyl 2-(3-hydroxyphenoxy)propanoate
CID 154641842
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
butyl 2-acetyl-3-oxobutanoate
CID 4571459
2-(5-amino-2-oxo-1,3-benzoxazol-3-yl)-N-propylpropanamide
CID 43447842

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of butyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 82345287) is butyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for butyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for butyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate is CCCCOC(=O)C(C)n1c(=O)oc2cccc(N)c21.
What is the InChIKey of butyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is LLKYLRRURKTICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-4-8-19-13(17)9(2)16-12-10(15)6-5-7-11(12)20-14(16)18/h5-7,9H,3-4,8,15H2,1-2H3.
What are the key properties of butyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate?
butyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 278.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 82345287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).