tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

C29H41N3O4 — CID 59371508

About tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 59371508) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 59371508
• Molecular Formula: C29H41N3O4
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.31
• IUPAC Name: tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccccc3)CC2)c1
• InChI: InChI=1S/C29H41N3O4/c1-29(2,3)36-28(33)32-14-7-10-25(32)22-35-27-18-26(19-30-20-27)31-15-11-23(12-16-31)13-17-34-21-24-8-5-4-6-9-24/h4-6,8-9,18-20,23,25H,7,10-17,21-22H2,1-3H3/t25-/m0/s1
• InChIKey: DIDZFPILINZGKO-VWLOTQADSA-N
• XLogP: 5.68
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (CID 59371508) is tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccccc3)CC2)c1.

What is the InChIKey of tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is DIDZFPILINZGKO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-29(2,3)36-28(33)32-14-7-10-25(32)22-35-27-18-26(19-30-20-27)31-15-11-23(12-16-31)13-17-34-21-24-8-5-4-6-9-24/h4-6,8-9,18-20,23,25H,7,10-17,21-22H2,1-3H3/t25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 495.66 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59371508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).