tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H26N2O3 — CID 172639821

IUPACtert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc(C(=O)N2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N2O3/c1-13-5-7-14(8-6-13)17(22)20-11-15-9-10-16(12-20)21(15)18(23)24-19(2,3)4/h5-8,15-16H,9-12H2,1-4H3
InChIKeyIISZCRAXSQZYKV-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.22
Rot. Bonds1

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

tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172639821) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID172639821
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc(C(=O)N2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N2O3/c1-13-5-7-14(8-6-13)17(22)20-11-15-9-10-16(12-20)21(15)18(23)24-19(2,3)4/h5-8,15-16H,9-12H2,1-4H3
InChIKeyIISZCRAXSQZYKV-UHFFFAOYSA-N
XLogP3.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639769
tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 11558996
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-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71861422
tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 141473568
tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66629727
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl N-[(3R,4R)-3-methyl-1-(4-methylbenzoyl)piperidin-4-yl]carbamate
CID 95775135
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 172639821) is tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1ccc(C(=O)N2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is IISZCRAXSQZYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-13-5-7-14(8-6-13)17(22)20-11-15-9-10-16(12-20)21(15)18(23)24-19(2,3)4/h5-8,15-16H,9-12H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172639821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).