(1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate

C₁₀H₂₁N₃O₃ — CID 154966130

About (1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate

(1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 154966130) has the molecular formula C₁₀H₂₁N₃O₃ and a molecular weight of 231.30 g/mol. Its IUPAC name is (1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate
• PubChem CID: 154966130
• Molecular Formula: C₁₀H₂₁N₃O₃
• Molecular Weight: 231.30 g/mol
• Exact Mass: 231.16
• IUPAC Name: (1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate
• SMILES: CC(C)(CN)OC(=O)N1CCNC[C@H]1CO
• InChI: InChI=1S/C10H21N3O3/c1-10(2,7-11)16-9(15)13-4-3-12-5-8(13)6-14/h8,12,14H,3-7,11H2,1-2H3/t8-/m0/s1
• InChIKey: QAGRUKBEOSECHJ-QMMMGPOBSA-N
• XLogP: -0.87
• TPSA: 87.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	231.30
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate?

The IUPAC name of (1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate (CID 154966130) is (1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate.

What is the SMILES notation for (1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate?

The canonical SMILES for (1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(CN)OC(=O)N1CCNC[C@H]1CO.

What is the InChIKey of (1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate?

The InChIKey is QAGRUKBEOSECHJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21N3O3/c1-10(2,7-11)16-9(15)13-4-3-12-5-8(13)6-14/h8,12,14H,3-7,11H2,1-2H3/t8-/m0/s1.

What are the key properties of (1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate?

(1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 231.30 g/mol, XLogP of -0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 154966130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154966130 — identifiers, structure, computed properties (public domain)

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