(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate

C12H15NO3 — CID 2505465

IUPAC(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(N)=O)cc1
InChIInChI=1S/C12H15NO3/c1-8(2)9-3-5-10(6-4-9)12(15)16-7-11(13)14/h3-6,8H,7H2,1-2H3,(H2,13,14)
InChIKeyJMLUSUNFMCEHBL-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.45
Rot. Bonds4

About (2-amino-2-oxoethyl) 4-propan-2-ylbenzoate

(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate (PubChem CID 2505465) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
PubChem CID2505465
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(N)=O)cc1
InChIInChI=1S/C12H15NO3/c1-8(2)9-3-5-10(6-4-9)12(15)16-7-11(13)14/h3-6,8H,7H2,1-2H3,(H2,13,14)
InChIKeyJMLUSUNFMCEHBL-UHFFFAOYSA-N
XLogP1.45
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
(2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate
CID 3923903
[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23935201
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671273
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
[2-(2-methoxyethylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2505375
nitroso 4-propan-2-ylbenzoate
CID 87187576
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2356788
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
6-oxo-6-(4-propan-2-ylphenyl)hexanamide
CID 174637388

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-propan-2-ylbenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-propan-2-ylbenzoate (CID 2505465) is (2-amino-2-oxoethyl) 4-propan-2-ylbenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-propan-2-ylbenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCC(N)=O)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-propan-2-ylbenzoate?
The InChIKey is JMLUSUNFMCEHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(2)9-3-5-10(6-4-9)12(15)16-7-11(13)14/h3-6,8H,7H2,1-2H3,(H2,13,14).
What are the key properties of (2-amino-2-oxoethyl) 4-propan-2-ylbenzoate?
(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate has a molecular weight of 221.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-propan-2-ylbenzoate is sourced from PubChem (CID 2505465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).