[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C31H44N4O6 — CID 159745918

About [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 159745918) has the molecular formula C31H44N4O6 and a molecular weight of 568.72 g/mol. Its IUPAC name is [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• PubChem CID: 159745918
• Molecular Formula: C31H44N4O6
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.33
• IUPAC Name: [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([C@H]2C[C@@H]2CO)c1.OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
• InChI: InChI=1S/C18H26N2O4.C13H18N2O2/c1-18(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;16-7-10-4-13(10)9-3-12(6-14-5-9)17-8-11-1-2-15-11/h6,8-9,13-14,16,21H,4-5,7,10-11H2,1-3H3;3,5-6,10-11,13,15-16H,1-2,4,7-8H2/t13-,14+,16-;10-,11+,13-/m11/s1
• InChIKey: NDARTGNEUMRDOG-HKPHTZKRSA-N
• XLogP: 3.48
• TPSA: 126.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The IUPAC name of [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 159745918) is [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

What is the SMILES notation for [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The canonical SMILES for [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([C@H]2C[C@@H]2CO)c1.OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.

What is the InChIKey of [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The InChIKey is NDARTGNEUMRDOG-HKPHTZKRSA-N. The full InChI is InChI=1S/C18H26N2O4.C13H18N2O2/c1-18(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;16-7-10-4-13(10)9-3-12(6-14-5-9)17-8-11-1-2-15-11/h6,8-9,13-14,16,21H,4-5,7,10-11H2,1-3H3;3,5-6,10-11,13,15-16H,1-2,4,7-8H2/t13-,14+,16-;10-,11+,13-/m11/s1.

What are the key properties of [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 568.72 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 159745918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).