tert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate

C23H36FN5O3 — CID 59506093

IUPACtert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN2CCC(OC3CCN(c4ncc(F)cn4)CC3)CC2)C1
InChIInChI=1S/C23H36FN5O3/c1-23(2,3)32-22(30)29-15-17(16-29)14-27-8-4-19(5-9-27)31-20-6-10-28(11-7-20)21-25-12-18(24)13-26-21/h12-13,17,19-20H,4-11,14-16H2,1-3H3
InChIKeyQRCZOFAZMKYCEV-UHFFFAOYSA-N
MW449.57 g/mol
LogP2.93
Rot. Bonds5

About tert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 59506093) has the molecular formula C23H36FN5O3 and a molecular weight of 449.57 g/mol. Its IUPAC name is tert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate
PubChem CID59506093
Molecular FormulaC23H36FN5O3
Molecular Weight449.57 g/mol
Exact Mass449.28
IUPAC Nametert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN2CCC(OC3CCN(c4ncc(F)cn4)CC3)CC2)C1
InChIInChI=1S/C23H36FN5O3/c1-23(2,3)32-22(30)29-15-17(16-29)14-27-8-4-19(5-9-27)31-20-6-10-28(11-7-20)21-25-12-18(24)13-26-21/h12-13,17,19-20H,4-11,14-16H2,1-3H3
InChIKeyQRCZOFAZMKYCEV-UHFFFAOYSA-N
XLogP2.93
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate (CID 59506093) is tert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CN2CCC(OC3CCN(c4ncc(F)cn4)CC3)CC2)C1.
What is the InChIKey of tert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate?
The InChIKey is QRCZOFAZMKYCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN5O3/c1-23(2,3)32-22(30)29-15-17(16-29)14-27-8-4-19(5-9-27)31-20-6-10-28(11-7-20)21-25-12-18(24)13-26-21/h12-13,17,19-20H,4-11,14-16H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 449.57 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxypiperidin-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 59506093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).