tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol

C95H129BrI2N8O16Sn — CID 158562597

About tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol

tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol (PubChem CID 158562597) has the molecular formula C95H129BrI2N8O16Sn and a molecular weight of 2091.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol
• PubChem CID: 158562597
• Molecular Formula: C95H129BrI2N8O16Sn
• Molecular Weight: 2091.54 g/mol
• Exact Mass: 2090.58
• IUPAC Name: tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol
• SMILES: CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(-c2ccc(CCCO)cc2)c1.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(-c2cccc(CCCO)c2)c1.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(Br)c1.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([Sn](C)(C)C)c1.OCCCc1ccc(I)cc1.OCCCc1cccc(I)c1
• InChI: InChI=1S/2C23H30N2O4.C14H19BrN2O3.C14H19N2O3.2C9H11IO.3CH3.Sn/c1-23(2,3)29-22(27)25-10-9-20(25)16-28-21-13-19(14-24-15-21)18-8-4-6-17(12-18)7-5-11-26;1-23(2,3)29-22(27)25-11-10-20(25)16-28-21-13-19(14-24-15-21)18-8-6-17(7-9-18)5-4-12-26;1-14(2,3)20-13(18)17-5-4-11(17)9-19-12-6-10(15)7-16-8-12;1-14(2,3)19-13(17)16-8-6-11(16)10-18-12-5-4-7-15-9-12;10-9-5-1-3-8(7-9)4-2-6-11;10-9-5-3-8(4-6-9)2-1-7-11;;;;/h4,6,8,12-15,20,26H,5,7,9-11,16H2,1-3H3;6-9,13-15,20,26H,4-5,10-12,16H2,1-3H3;6-8,11H,4-5,9H2,1-3H3;5,7,9,11H,6,8,10H2,1-3H3;1,3,5,7,11H,2,4,6H2;3-6,11H,1-2,7H2;3*1H3;/t2*20-;2*11-;;;;;;/m0000....../s1
• InChIKey: HRBKYRXKRSKMLO-NAOIWMFQSA-N
• XLogP: 18.80
• TPSA: 287.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2091.54
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol?

The IUPAC name of tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol (CID 158562597) is tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol.

What is the SMILES notation for tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol?

The canonical SMILES for tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol is CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(-c2ccc(CCCO)cc2)c1.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(-c2cccc(CCCO)c2)c1.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(Br)c1.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([Sn](C)(C)C)c1.OCCCc1ccc(I)cc1.OCCCc1cccc(I)c1.

What is the InChIKey of tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol?

The InChIKey is HRBKYRXKRSKMLO-NAOIWMFQSA-N. The full InChI is InChI=1S/2C23H30N2O4.C14H19BrN2O3.C14H19N2O3.2C9H11IO.3CH3.Sn/c1-23(2,3)29-22(27)25-10-9-20(25)16-28-21-13-19(14-24-15-21)18-8-4-6-17(12-18)7-5-11-26;1-23(2,3)29-22(27)25-11-10-20(25)16-28-21-13-19(14-24-15-21)18-8-6-17(7-9-18)5-4-12-26;1-14(2,3)20-13(18)17-5-4-11(17)9-19-12-6-10(15)7-16-8-12;1-14(2,3)19-13(17)16-8-6-11(16)10-18-12-5-4-7-15-9-12;10-9-5-1-3-8(7-9)4-2-6-11;10-9-5-3-8(4-6-9)2-1-7-11;;;;/h4,6,8,12-15,20,26H,5,7,9-11,16H2,1-3H3;6-9,13-15,20,26H,4-5,10-12,16H2,1-3H3;6-8,11H,4-5,9H2,1-3H3;5,7,9,11H,6,8,10H2,1-3H3;1,3,5,7,11H,2,4,6H2;3-6,11H,1-2,7H2;3*1H3;/t2*20-;2*11-;;;;;;/m0000....../s1.

What are the key properties of tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol?

tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol has a molecular weight of 2091.54 g/mol, XLogP of 18.80, 27 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol is sourced from PubChem (CID 158562597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).