tert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C23H34N4O4 — CID 155390775

IUPACtert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ncc(C2CCC3(CC2)OCCO3)cn1
InChIInChI=1S/C23H34N4O4/c1-22(2,3)31-21(28)26-14-18-4-5-19(15-26)27(18)20-24-12-17(13-25-20)16-6-8-23(9-7-16)29-10-11-30-23/h12-13,16,18-19H,4-11,14-15H2,1-3H3
InChIKeyUZRLYQFXHYZXNZ-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.47
Rot. Bonds2

About tert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 155390775) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID155390775
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Nametert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ncc(C2CCC3(CC2)OCCO3)cn1
InChIInChI=1S/C23H34N4O4/c1-22(2,3)31-21(28)26-14-18-4-5-19(15-26)27(18)20-24-12-17(13-25-20)16-6-8-23(9-7-16)29-10-11-30-23/h12-13,16,18-19H,4-11,14-15H2,1-3H3
InChIKeyUZRLYQFXHYZXNZ-UHFFFAOYSA-N
XLogP3.47
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 155390775) is tert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ncc(C2CCC3(CC2)OCCO3)cn1.
What is the InChIKey of tert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is UZRLYQFXHYZXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-22(2,3)31-21(28)26-14-18-4-5-19(15-26)27(18)20-24-12-17(13-25-20)16-6-8-23(9-7-16)29-10-11-30-23/h12-13,16,18-19H,4-11,14-15H2,1-3H3.
What are the key properties of tert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 155390775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).