tert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H33FN4O3 — CID 162702107

IUPACtert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC1CN(c2ncc(F)cn2)CCC1C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H33FN4O3/c1-22(2,3)30-21(28)27-16-5-6-17(27)10-14(9-16)18-7-8-26(13-19(18)29-4)20-24-11-15(23)12-25-20/h11-12,14,16-19H,5-10,13H2,1-4H3/t14?,16-,17+,18?,19?
InChIKeyPMROTKRBMKVWSK-ZNXVEVEKSA-N
MW420.53 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 162702107) has the molecular formula C22H33FN4O3 and a molecular weight of 420.53 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID162702107
Molecular FormulaC22H33FN4O3
Molecular Weight420.53 g/mol
Exact Mass420.25
IUPAC Nametert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC1CN(c2ncc(F)cn2)CCC1C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H33FN4O3/c1-22(2,3)30-21(28)27-16-5-6-17(27)10-14(9-16)18-7-8-26(13-19(18)29-4)20-24-11-15(23)12-25-20/h11-12,14,16-19H,5-10,13H2,1-4H3/t14?,16-,17+,18?,19?
InChIKeyPMROTKRBMKVWSK-ZNXVEVEKSA-N
XLogP3.64
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 162702107) is tert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COC1CN(c2ncc(F)cn2)CCC1C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PMROTKRBMKVWSK-ZNXVEVEKSA-N. The full InChI is InChI=1S/C22H33FN4O3/c1-22(2,3)30-21(28)27-16-5-6-17(27)10-14(9-16)18-7-8-26(13-19(18)29-4)20-24-11-15(23)12-25-20/h11-12,14,16-19H,5-10,13H2,1-4H3/t14?,16-,17+,18?,19?.
What are the key properties of tert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 162702107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).