[(1R)-1-phenylethyl] 2-acetamidoacetate

C12H15NO3 — CID 90680478

IUPAC[(1R)-1-phenylethyl] 2-acetamidoacetate
SMILESCC(=O)NCC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(11-6-4-3-5-7-11)16-12(15)8-13-10(2)14/h3-7,9H,8H2,1-2H3,(H,13,14)/t9-/m1/s1
InChIKeyBCROYNFESSSEGF-SECBINFHSA-N
MW221.26 g/mol
LogP1.43
Rot. Bonds4

About [(1R)-1-phenylethyl] 2-acetamidoacetate

[(1R)-1-phenylethyl] 2-acetamidoacetate (PubChem CID 90680478) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 2-acetamidoacetate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 2-acetamidoacetate
PubChem CID90680478
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name[(1R)-1-phenylethyl] 2-acetamidoacetate
SMILESCC(=O)NCC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(11-6-4-3-5-7-11)16-12(15)8-13-10(2)14/h3-7,9H,8H2,1-2H3,(H,13,14)/t9-/m1/s1
InChIKeyBCROYNFESSSEGF-SECBINFHSA-N
XLogP1.43
TPSA55.40 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 ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 2-acetamidoacetate?
The IUPAC name of [(1R)-1-phenylethyl] 2-acetamidoacetate (CID 90680478) is [(1R)-1-phenylethyl] 2-acetamidoacetate.
What is the SMILES notation for [(1R)-1-phenylethyl] 2-acetamidoacetate?
The canonical SMILES for [(1R)-1-phenylethyl] 2-acetamidoacetate is CC(=O)NCC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] 2-acetamidoacetate?
The InChIKey is BCROYNFESSSEGF-SECBINFHSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(11-6-4-3-5-7-11)16-12(15)8-13-10(2)14/h3-7,9H,8H2,1-2H3,(H,13,14)/t9-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 2-acetamidoacetate?
[(1R)-1-phenylethyl] 2-acetamidoacetate has a molecular weight of 221.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 2-acetamidoacetate is sourced from PubChem (CID 90680478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).