tert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate

C24H33ClN4O3 — CID 158560578

IUPACtert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)n1nc(CC2[C@@H]3CC[C@H]2CN(C(=O)OC(C)(C)C)C3)nc1Oc1cccc(Cl)c1
InChIInChI=1S/C24H33ClN4O3/c1-15(2)29-22(31-19-8-6-7-18(25)11-19)26-21(27-29)12-20-16-9-10-17(20)14-28(13-16)23(30)32-24(3,4)5/h6-8,11,15-17,20H,9-10,12-14H2,1-5H3/t16-,17+,20?
InChIKeyYBOIGTJRHLHHBH-XEWABKELSA-N
MW461.01 g/mol
LogP5.74
Rot. Bonds5

About tert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate

tert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 158560578) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is tert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID158560578
Molecular FormulaC24H33ClN4O3
Molecular Weight461.01 g/mol
Exact Mass460.22
IUPAC Nametert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)n1nc(CC2[C@@H]3CC[C@H]2CN(C(=O)OC(C)(C)C)C3)nc1Oc1cccc(Cl)c1
InChIInChI=1S/C24H33ClN4O3/c1-15(2)29-22(31-19-8-6-7-18(25)11-19)26-21(27-29)12-20-16-9-10-17(20)14-28(13-16)23(30)32-24(3,4)5/h6-8,11,15-17,20H,9-10,12-14H2,1-5H3/t16-,17+,20?
InChIKeyYBOIGTJRHLHHBH-XEWABKELSA-N
XLogP5.74
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 158560578) is tert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate is CC(C)n1nc(CC2[C@@H]3CC[C@H]2CN(C(=O)OC(C)(C)C)C3)nc1Oc1cccc(Cl)c1.
What is the InChIKey of tert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is YBOIGTJRHLHHBH-XEWABKELSA-N. The full InChI is InChI=1S/C24H33ClN4O3/c1-15(2)29-22(31-19-8-6-7-18(25)11-19)26-21(27-29)12-20-16-9-10-17(20)14-28(13-16)23(30)32-24(3,4)5/h6-8,11,15-17,20H,9-10,12-14H2,1-5H3/t16-,17+,20?.
What are the key properties of tert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 461.01 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 158560578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).