2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid

C12H13ClN2O4 — CID 82214972

IUPAC2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)CC(Cl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H13ClN2O4/c1-15(6-11(16)17)5-8(13)7-2-3-9-10(4-7)19-12(18)14-9/h2-4,8H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyYKWOZAHSGCRJDH-UHFFFAOYSA-N
MW284.70 g/mol
LogP1.42
Rot. Bonds5

About 2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid

2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid (PubChem CID 82214972) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid
PubChem CID82214972
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)CC(Cl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H13ClN2O4/c1-15(6-11(16)17)5-8(13)7-2-3-9-10(4-7)19-12(18)14-9/h2-4,8H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyYKWOZAHSGCRJDH-UHFFFAOYSA-N
XLogP1.42
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 82214973
6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one
CID 82214976
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442
6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one
CID 65426013
6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one
CID 61084211
3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
CID 171877904
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid
CID 117042149
5-hydroxy-5-(2-oxo-3H-1,3-benzoxazol-6-yl)pentanoic acid
CID 43322377
2-amino-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)acetohydrazide
CID 116848980
3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid
CID 82136269
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid (CID 82214972) is 2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid is CN(CC(=O)O)CC(Cl)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid?
The InChIKey is YKWOZAHSGCRJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-15(6-11(16)17)5-8(13)7-2-3-9-10(4-7)19-12(18)14-9/h2-4,8H,5-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid?
2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid has a molecular weight of 284.70 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid is sourced from PubChem (CID 82214972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).