tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C20H29N3O4 — CID 139530896

About tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 139530896) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 139530896
• Molecular Formula: C20H29N3O4
• Molecular Weight: 375.47 g/mol
• Exact Mass: 375.22
• IUPAC Name: tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccnc(OC2CC(O)C2)c1
• InChI: InChI=1S/C20H29N3O4/c1-20(2,3)27-19(25)22-11-14-4-5-15(12-22)23(14)13-6-7-21-18(8-13)26-17-9-16(24)10-17/h6-8,14-17,24H,4-5,9-12H2,1-3H3
• InChIKey: RORTXAHLZNRMSA-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.47
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 139530896) is tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccnc(OC2CC(O)C2)c1.

What is the InChIKey of tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is RORTXAHLZNRMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-20(2,3)27-19(25)22-11-14-4-5-15(12-22)23(14)13-6-7-21-18(8-13)26-17-9-16(24)10-17/h6-8,14-17,24H,4-5,9-12H2,1-3H3.

What are the key properties of tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 139530896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).