3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C33H46N6O4 — CID 158454131

About 3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 158454131) has the molecular formula C33H46N6O4 and a molecular weight of 590.77 g/mol. Its IUPAC name is 3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• PubChem CID: 158454131
• Molecular Formula: C33H46N6O4
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.36
• IUPAC Name: 3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H]1COc1cncc(N2CC3CC3C2)c1.c1ncc(N2CC3CC3C2)cc1OC[C@H]1CCN1
• InChI: InChI=1S/C19H27N3O3.C14H19N3O/c1-19(2,3)25-18(23)22-5-4-15(22)12-24-17-7-16(8-20-9-17)21-10-13-6-14(13)11-21;1-2-16-12(1)9-18-14-4-13(5-15-6-14)17-7-10-3-11(10)8-17/h7-9,13-15H,4-6,10-12H2,1-3H3;4-6,10-12,16H,1-3,7-9H2/t13?,14?,15-;10?,11?,12-/m11/s1
• InChIKey: HEIZUQVHGMAOGQ-UBAVANIGSA-N
• XLogP: 4.20
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The IUPAC name of 3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 158454131) is 3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

What is the SMILES notation for 3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The canonical SMILES for 3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]1COc1cncc(N2CC3CC3C2)c1.c1ncc(N2CC3CC3C2)cc1OC[C@H]1CCN1.

What is the InChIKey of 3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The InChIKey is HEIZUQVHGMAOGQ-UBAVANIGSA-N. The full InChI is InChI=1S/C19H27N3O3.C14H19N3O/c1-19(2,3)25-18(23)22-5-4-15(22)12-24-17-7-16(8-20-9-17)21-10-13-6-14(13)11-21;1-2-16-12(1)9-18-14-4-13(5-15-6-14)17-7-10-3-11(10)8-17/h7-9,13-15H,4-6,10-12H2,1-3H3;4-6,10-12,16H,1-3,7-9H2/t13?,14?,15-;10?,11?,12-/m11/s1.

What are the key properties of 3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 590.77 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 158454131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).