(3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine

C26H36N2O4 — CID 118704803

About (3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine

(3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine (PubChem CID 118704803) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is (3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine.

Molecular Properties

• Compound Name: (3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine
• PubChem CID: 118704803
• Molecular Formula: C26H36N2O4
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.27
• IUPAC Name: (3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@](Cc2ccccc2)(C(=O)O)C1.C[C@H](N)c1ccccc1
• InChI: InChI=1S/C18H25NO4.C8H11N/c1-17(2,3)23-16(22)19-11-7-10-18(13-19,15(20)21)12-14-8-5-4-6-9-14;1-7(9)8-5-3-2-4-6-8/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21);2-7H,9H2,1H3/t18-;7-/m00/s1
• InChIKey: TYFYKLKWOPYXRZ-AZBRAUIQSA-N
• XLogP: 5.04
• TPSA: 92.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine?

The IUPAC name of (3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine (CID 118704803) is (3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine.

What is the SMILES notation for (3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine?

The canonical SMILES for (3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine is CC(C)(C)OC(=O)N1CCC[C@@](Cc2ccccc2)(C(=O)O)C1.C[C@H](N)c1ccccc1.

What is the InChIKey of (3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine?

The InChIKey is TYFYKLKWOPYXRZ-AZBRAUIQSA-N. The full InChI is InChI=1S/C18H25NO4.C8H11N/c1-17(2,3)23-16(22)19-11-7-10-18(13-19,15(20)21)12-14-8-5-4-6-9-14;1-7(9)8-5-3-2-4-6-8/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21);2-7H,9H2,1H3/t18-;7-/m00/s1.

What are the key properties of (3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine?

(3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine has a molecular weight of 440.58 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine is sourced from PubChem (CID 118704803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).