tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C21H26N2O4 — CID 70229857

About tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 70229857) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• PubChem CID: 70229857
• Molecular Formula: C21H26N2O4
• Molecular Weight: 370.45 g/mol
• Exact Mass: 370.19
• IUPAC Name: tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(-c2cccc(CO)c2)c1
• InChI: InChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-8-7-18(23)14-26-19-10-17(11-22-12-19)16-6-4-5-15(9-16)13-24/h4-6,9-12,18,24H,7-8,13-14H2,1-3H3/t18-/m0/s1
• InChIKey: AGPCYEHGNFRQJM-SFHVURJKSA-N
• XLogP: 3.63
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.45
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 70229857) is tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(-c2cccc(CO)c2)c1.

What is the InChIKey of tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The InChIKey is AGPCYEHGNFRQJM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-8-7-18(23)14-26-19-10-17(11-22-12-19)16-6-4-5-15(9-16)13-24/h4-6,9-12,18,24H,7-8,13-14H2,1-3H3/t18-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 70229857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).