[(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate

C₁₇H₂₅NO₂ — CID 166072024

About [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate

[(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate (PubChem CID 166072024) has the molecular formula C₁₇H₂₅NO₂ and a molecular weight of 275.39 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate
• PubChem CID: 166072024
• Molecular Formula: C₁₇H₂₅NO₂
• Molecular Weight: 275.39 g/mol
• Exact Mass: 275.19
• IUPAC Name: [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate
• SMILES: CC(C)C(CN1CCC1)C(=O)O[C@@H](C)c1ccccc1
• InChI: InChI=1S/C17H25NO2/c1-13(2)16(12-18-10-7-11-18)17(19)20-14(3)15-8-5-4-6-9-15/h4-6,8-9,13-14,16H,7,10-12H2,1-3H3/t14-,16?/m0/s1
• InChIKey: AJWXNEPPIQQHHA-LBAUFKAWSA-N
• XLogP: 3.27
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	275.39
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate?

The IUPAC name of [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate (CID 166072024) is [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate.

What is the SMILES notation for [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate?

The canonical SMILES for [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate is CC(C)C(CN1CCC1)C(=O)O[C@@H](C)c1ccccc1.

What is the InChIKey of [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate?

The InChIKey is AJWXNEPPIQQHHA-LBAUFKAWSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13(2)16(12-18-10-7-11-18)17(19)20-14(3)15-8-5-4-6-9-15/h4-6,8-9,13-14,16H,7,10-12H2,1-3H3/t14-,16?/m0/s1.

What are the key properties of [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate?

[(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate has a molecular weight of 275.39 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate is sourced from PubChem (CID 166072024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166072024 — identifiers, structure, computed properties (public domain)

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