[(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate

C14H19NO3 — CID 124581705

IUPAC[(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)[C@H](C)N(C)C(C)=O
InChIInChI=1S/C14H19NO3/c1-10(15(4)11(2)16)14(18-12(3)17)13-8-6-5-7-9-13/h5-10,14H,1-4H3/t10-,14+/m0/s1
InChIKeyDISCLSGXBAXBTJ-IINYFYTJSA-N
MW249.31 g/mol
LogP2.16
Rot. Bonds4

About [(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate

[(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate (PubChem CID 124581705) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is [(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate
PubChem CID124581705
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name[(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)[C@H](C)N(C)C(C)=O
InChIInChI=1S/C14H19NO3/c1-10(15(4)11(2)16)14(18-12(3)17)13-8-6-5-7-9-13/h5-10,14H,1-4H3/t10-,14+/m0/s1
InChIKeyDISCLSGXBAXBTJ-IINYFYTJSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate?
The IUPAC name of [(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate (CID 124581705) is [(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate.
What is the SMILES notation for [(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate?
The canonical SMILES for [(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate is CC(=O)O[C@@H](c1ccccc1)[C@H](C)N(C)C(C)=O.
What is the InChIKey of [(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate?
The InChIKey is DISCLSGXBAXBTJ-IINYFYTJSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(15(4)11(2)16)14(18-12(3)17)13-8-6-5-7-9-13/h5-10,14H,1-4H3/t10-,14+/m0/s1.
What are the key properties of [(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate?
[(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate has a molecular weight of 249.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[acetyl(methyl)amino]-1-phenylpropyl] acetate is sourced from PubChem (CID 124581705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).