(2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate

C12H15NO4 — CID 54943232

IUPAC(2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate
SMILESCC(C)OC(=O)COC(=O)c1cccc(N)c1
InChIInChI=1S/C12H15NO4/c1-8(2)17-11(14)7-16-12(15)9-4-3-5-10(13)6-9/h3-6,8H,7,13H2,1-2H3
InChIKeyYXLPQQFTBLDBTE-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.38
Rot. Bonds4

About (2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate

(2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate (PubChem CID 54943232) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate.

Molecular Properties

Compound Name(2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate
PubChem CID54943232
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate
SMILESCC(C)OC(=O)COC(=O)c1cccc(N)c1
InChIInChI=1S/C12H15NO4/c1-8(2)17-11(14)7-16-12(15)9-4-3-5-10(13)6-9/h3-6,8H,7,13H2,1-2H3
InChIKeyYXLPQQFTBLDBTE-UHFFFAOYSA-N
XLogP1.38
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 3-aminobenzoate
CID 15914844
prop-2-enyl 3-aminobenzoate;hydrochloride
CID 18930598
[1-(diethylamino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 60720897
2-(2-methylpropylamino)ethyl 3-aminobenzoate
CID 11115
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
CID 23943551
benzyl 3-aminobenzoate;methanol
CID 142867139
(3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate
CID 79620793
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 60665618
tetradecyl 3-aminobenzoate
CID 139931873
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720865
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720895
(2,4,6-trimethylphenyl)methyl 3-aminobenzoate
CID 62548298

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate?
The IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate (CID 54943232) is (2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate.
What is the SMILES notation for (2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate?
The canonical SMILES for (2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate is CC(C)OC(=O)COC(=O)c1cccc(N)c1.
What is the InChIKey of (2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate?
The InChIKey is YXLPQQFTBLDBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(2)17-11(14)7-16-12(15)9-4-3-5-10(13)6-9/h3-6,8H,7,13H2,1-2H3.
What are the key properties of (2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate?
(2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate has a molecular weight of 237.25 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate is sourced from PubChem (CID 54943232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).