6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one

C12H14N2O3 — CID 116923218

IUPAC6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one
SMILESCCC(CN)C(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H14N2O3/c1-2-7(6-13)11(15)8-3-4-9-10(5-8)17-12(16)14-9/h3-5,7H,2,6,13H2,1H3,(H,14,16)
InChIKeyGODQVYJBGZTOBY-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.29
Rot. Bonds4

About 6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one

6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116923218) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one
PubChem CID116923218
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one
SMILESCCC(CN)C(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H14N2O3/c1-2-7(6-13)11(15)8-3-4-9-10(5-8)17-12(16)14-9/h3-5,7H,2,6,13H2,1H3,(H,14,16)
InChIKeyGODQVYJBGZTOBY-UHFFFAOYSA-N
XLogP1.29
TPSA89.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
CID 116827127
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one
CID 13038881
6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one
CID 43161895
2-hydroxyethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
CID 116862950
6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
CID 114212569
6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013
6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
CID 116835871
6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400115
6-[2-(3-ethoxycyclobutyl)acetyl]-3H-1,3-benzoxazol-2-one
CID 103162397

Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one (CID 116923218) is 6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one is CCC(CN)C(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is GODQVYJBGZTOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-7(6-13)11(15)8-3-4-9-10(5-8)17-12(16)14-9/h3-5,7H,2,6,13H2,1H3,(H,14,16).
What are the key properties of 6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one?
6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 234.25 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116923218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).