[3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate

C12H14N2O4 — CID 20613951

IUPAC[3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate
SMILESCC(=O)ONCCCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H14N2O4/c1-8(15)18-13-6-2-3-9-4-5-10-11(7-9)17-12(16)14-10/h4-5,7,13H,2-3,6H2,1H3,(H,14,16)
InChIKeyLVSXJFWGYWKBJG-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.12
Rot. Bonds5

About [3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate

[3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate (PubChem CID 20613951) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is [3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate.

Molecular Properties

Compound Name[3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate
PubChem CID20613951
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name[3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate
SMILESCC(=O)ONCCCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H14N2O4/c1-8(15)18-13-6-2-3-9-4-5-10-11(7-9)17-12(16)14-10/h4-5,7,13H,2-3,6H2,1H3,(H,14,16)
InChIKeyLVSXJFWGYWKBJG-UHFFFAOYSA-N
XLogP1.12
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid
CID 115128107
2-methyl-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110792023
2-hydroxy-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 115140966
6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115195471
2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid
CID 61328371
6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
CID 96672161
6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115261171
methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate
CID 115174350
2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115127990
5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115236711
1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169173
6-[2-(cyclopentylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 82262244

Frequently Asked Questions

What is the IUPAC name of [3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate?
The IUPAC name of [3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate (CID 20613951) is [3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate.
What is the SMILES notation for [3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate?
The canonical SMILES for [3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate is CC(=O)ONCCCc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of [3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate?
The InChIKey is LVSXJFWGYWKBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8(15)18-13-6-2-3-9-4-5-10-11(7-9)17-12(16)14-10/h4-5,7,13H,2-3,6H2,1H3,(H,14,16).
What are the key properties of [3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate?
[3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate has a molecular weight of 250.25 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate is sourced from PubChem (CID 20613951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).