tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate

C25H31ClFN3O2 — CID 57396297

IUPACtert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate
SMILESCN1C2CCC1[C@@H](CN(C(=O)OC(C)(C)C)c1cccc([18F])n1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C25H31ClFN3O2/c1-25(2,3)32-24(31)30(23-7-5-6-22(27)28-23)15-20-19(16-8-10-17(26)11-9-16)14-18-12-13-21(20)29(18)4/h5-11,18-21H,12-15H2,1-4H3/t18?,19-,20+,21?/m1/s1/i27-1
InChIKeyBMPJQVMEQXLRBS-YMSRKETMSA-N
MW459.00 g/mol
LogP5.88
Rot. Bonds4

About tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate

tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate (PubChem CID 57396297) has the molecular formula C25H31ClFN3O2 and a molecular weight of 459.00 g/mol. Its IUPAC name is tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate
PubChem CID57396297
Molecular FormulaC25H31ClFN3O2
Molecular Weight459.00 g/mol
Exact Mass458.21
IUPAC Nametert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate
SMILESCN1C2CCC1[C@@H](CN(C(=O)OC(C)(C)C)c1cccc([18F])n1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C25H31ClFN3O2/c1-25(2,3)32-24(31)30(23-7-5-6-22(27)28-23)15-20-19(16-8-10-17(26)11-9-16)14-18-12-13-21(20)29(18)4/h5-11,18-21H,12-15H2,1-4H3/t18?,19-,20+,21?/m1/s1/i27-1
InChIKeyBMPJQVMEQXLRBS-YMSRKETMSA-N
XLogP5.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.00
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate (CID 57396297) is tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate is CN1C2CCC1[C@@H](CN(C(=O)OC(C)(C)C)c1cccc([18F])n1)[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate?
The InChIKey is BMPJQVMEQXLRBS-YMSRKETMSA-N. The full InChI is InChI=1S/C25H31ClFN3O2/c1-25(2,3)32-24(31)30(23-7-5-6-22(27)28-23)15-20-19(16-8-10-17(26)11-9-16)14-18-12-13-21(20)29(18)4/h5-11,18-21H,12-15H2,1-4H3/t18?,19-,20+,21?/m1/s1/i27-1.
What are the key properties of tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate?
tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate has a molecular weight of 459.00 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate is sourced from PubChem (CID 57396297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).