tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C22H32N2O4 — CID 172639769

IUPACtert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)COc1ccc(C(=O)N2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H32N2O4/c1-15(2)14-27-19-10-6-16(7-11-19)20(25)23-12-17-8-9-18(13-23)24(17)21(26)28-22(3,4)5/h6-7,10-11,15,17-18H,8-9,12-14H2,1-5H3
InChIKeyAFRQMGVHKJPHSV-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172639769) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID172639769
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nametert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)COc1ccc(C(=O)N2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H32N2O4/c1-15(2)14-27-19-10-6-16(7-11-19)20(25)23-12-17-8-9-18(13-23)24(17)21(26)28-22(3,4)5/h6-7,10-11,15,17-18H,8-9,12-14H2,1-5H3
InChIKeyAFRQMGVHKJPHSV-UHFFFAOYSA-N
XLogP3.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639821
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
[4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071916
tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 11558996
[4-(2-fluorophenyl)piperazin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone
CID 2995080
tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 141473568
tert-butyl 3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170743607
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961117
tert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 175433589
tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 97221979
2-[4-[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]phenoxy]acetamide
CID 119163704

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 172639769) is tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)COc1ccc(C(=O)N2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AFRQMGVHKJPHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-15(2)14-27-19-10-6-16(7-11-19)20(25)23-12-17-8-9-18(13-23)24(17)21(26)28-22(3,4)5/h6-7,10-11,15,17-18H,8-9,12-14H2,1-5H3.
What are the key properties of tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172639769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).