tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C19H24BrClN2O3 — CID 135339471

IUPACtert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2CCC(C1)N2C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C19H24BrClN2O3/c1-19(2,3)26-18(25)22-12-9-13-5-6-14(10-12)23(13)17(24)11-4-7-16(21)15(20)8-11/h4,7-8,12-14H,5-6,9-10H2,1-3H3,(H,22,25)
InChIKeyIDVJUXHFUZJSCY-UHFFFAOYSA-N
MW443.77 g/mol
LogP4.76
Rot. Bonds2

About tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 135339471) has the molecular formula C19H24BrClN2O3 and a molecular weight of 443.77 g/mol. Its IUPAC name is tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID135339471
Molecular FormulaC19H24BrClN2O3
Molecular Weight443.77 g/mol
Exact Mass442.07
IUPAC Nametert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2CCC(C1)N2C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C19H24BrClN2O3/c1-19(2,3)26-18(25)22-12-9-13-5-6-14(10-12)23(13)17(24)11-4-7-16(21)15(20)8-11/h4,7-8,12-14H,5-6,9-10H2,1-3H3,(H,22,25)
InChIKeyIDVJUXHFUZJSCY-UHFFFAOYSA-N
XLogP4.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.77
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-(3-bromo-4-chloroanilino)cyclobutyl]carbamate
CID 80560979
tert-butyl N-[8-(4-bromo-1,3-thiazole-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 165141460
(3-bromo-4-chlorophenyl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 113329918
7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 107997952
tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate
CID 170590095
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone
CID 81307421
tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate
CID 80559110
tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238328
tert-butyl N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 167388554
tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate
CID 103720210
tert-butyl N-[(1S,5S)-9-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]carbamate
CID 124734646

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 135339471) is tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC2CCC(C1)N2C(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is IDVJUXHFUZJSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrClN2O3/c1-19(2,3)26-18(25)22-12-9-13-5-6-14(10-12)23(13)17(24)11-4-7-16(21)15(20)8-11/h4,7-8,12-14H,5-6,9-10H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 443.77 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 135339471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).