tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide

C112H165N13O23 — CID 158838026

About tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide

tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide (PubChem CID 158838026) has the molecular formula C112H165N13O23 and a molecular weight of 2061.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide
• PubChem CID: 158838026
• Molecular Formula: C112H165N13O23
• Molecular Weight: 2061.62 g/mol
• Exact Mass: 2060.21
• IUPAC Name: tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide
• SMILES: C.CC(C)(C)OC(=O)N1CC[C@H]1CO.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([C@@H]2C[C@H]2CO)c1.CC(C)C(=O)OC[C@@H]1C[C@H]1c1cncc(O)c1.CC(C)C(=O)OC[C@@H]1C[C@H]1c1cncc(O)c1.CC(C)C(=O)OC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2C(=O)OC(C)(C)C)c1.Cc1cncc([C@@H]2C[C@H]2CO)c1.Cc1cncc([C@@H]2C[C@H]2COC(=O)C(C)C)c1.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1
• InChI: InChI=1S/C22H32N2O5.C18H26N2O4.C14H19NO2.2C13H17NO3.C12H20N4O2.C10H13NO.C9H17NO3.CH4/c1-14(2)20(25)28-12-16-9-19(16)15-8-18(11-23-10-15)27-13-17-6-7-24(17)21(26)29-22(3,4)5;1-18(2,3)24-17(22)20-5-4-14(20)11-23-15-6-12(8-19-9-15)16-7-13(16)10-21;1-9(2)14(16)17-8-12-5-13(12)11-4-10(3)6-15-7-11;2*1-8(2)13(16)17-7-10-4-12(10)9-3-11(15)6-14-5-9;17-11(15-7-3-1-4-8-15)13-14-12(18)16-9-5-2-6-10-16;1-7-2-8(5-11-4-7)10-3-9(10)6-12;1-9(2,3)13-8(12)10-5-4-7(10)6-11;/h8,10-11,14,16-17,19H,6-7,9,12-13H2,1-5H3;6,8-9,13-14,16,21H,4-5,7,10-11H2,1-3H3;4,6-7,9,12-13H,5,8H2,1-3H3;2*3,5-6,8,10,12,15H,4,7H2,1-2H3;1-10H2;2,4-5,9-10,12H,3,6H2,1H3;7,11H,4-6H2,1-3H3;1H4/t16-,17-,19-;13-,14-,16-;12-,13-;2*10-,12-;;9-,10-;7-;/m00000.00./s1
• InChIKey: IXWORNWWFNTNNJ-PLEVIQJUSA-N
• XLogP: 18.97
• TPSA: 456.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2061.62
LogP ≤ 5	18.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide?

The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide (CID 158838026) is tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide.

What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide?

The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide is C.CC(C)(C)OC(=O)N1CC[C@H]1CO.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([C@@H]2C[C@H]2CO)c1.CC(C)C(=O)OC[C@@H]1C[C@H]1c1cncc(O)c1.CC(C)C(=O)OC[C@@H]1C[C@H]1c1cncc(O)c1.CC(C)C(=O)OC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2C(=O)OC(C)(C)C)c1.Cc1cncc([C@@H]2C[C@H]2CO)c1.Cc1cncc([C@@H]2C[C@H]2COC(=O)C(C)C)c1.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1.

What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide?

The InChIKey is IXWORNWWFNTNNJ-PLEVIQJUSA-N. The full InChI is InChI=1S/C22H32N2O5.C18H26N2O4.C14H19NO2.2C13H17NO3.C12H20N4O2.C10H13NO.C9H17NO3.CH4/c1-14(2)20(25)28-12-16-9-19(16)15-8-18(11-23-10-15)27-13-17-6-7-24(17)21(26)29-22(3,4)5;1-18(2,3)24-17(22)20-5-4-14(20)11-23-15-6-12(8-19-9-15)16-7-13(16)10-21;1-9(2)14(16)17-8-12-5-13(12)11-4-10(3)6-15-7-11;2*1-8(2)13(16)17-7-10-4-12(10)9-3-11(15)6-14-5-9;17-11(15-7-3-1-4-8-15)13-14-12(18)16-9-5-2-6-10-16;1-7-2-8(5-11-4-7)10-3-9(10)6-12;1-9(2,3)13-8(12)10-5-4-7(10)6-11;/h8,10-11,14,16-17,19H,6-7,9,12-13H2,1-5H3;6,8-9,13-14,16,21H,4-5,7,10-11H2,1-3H3;4,6-7,9,12-13H,5,8H2,1-3H3;2*3,5-6,8,10,12,15H,4,7H2,1-2H3;1-10H2;2,4-5,9-10,12H,3,6H2,1H3;7,11H,4-6H2,1-3H3;1H4/t16-,17-,19-;13-,14-,16-;12-,13-;2*10-,12-;;9-,10-;7-;/m00000.00./s1.

What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide?

tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide has a molecular weight of 2061.62 g/mol, XLogP of 18.97, 27 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide is sourced from PubChem (CID 158838026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).