tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H26BrClN2O4 — CID 90777564

IUPACtert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1(COC(=O)Nc1cc(Cl)ccc1Br)CC2
InChIInChI=1S/C20H26BrClN2O4/c1-19(2,3)28-18(26)24-14-5-4-9-20(24,10-8-14)12-27-17(25)23-16-11-13(22)6-7-15(16)21/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,23,25)
InChIKeyKHRZVEFJVCEWJE-UHFFFAOYSA-N
MW473.80 g/mol
LogP5.97
Rot. Bonds3

About tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 90777564) has the molecular formula C20H26BrClN2O4 and a molecular weight of 473.80 g/mol. Its IUPAC name is tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID90777564
Molecular FormulaC20H26BrClN2O4
Molecular Weight473.80 g/mol
Exact Mass472.08
IUPAC Nametert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1(COC(=O)Nc1cc(Cl)ccc1Br)CC2
InChIInChI=1S/C20H26BrClN2O4/c1-19(2,3)28-18(26)24-14-5-4-9-20(24,10-8-14)12-27-17(25)23-16-11-13(22)6-7-15(16)21/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,23,25)
InChIKeyKHRZVEFJVCEWJE-UHFFFAOYSA-N
XLogP5.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.80
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 69276489
2,2,2-trifluoroethyl N-(2-bromo-5-chlorophenyl)carbamate
CID 81271801
2-hydroxyethyl N-(2-bromo-5-chlorophenyl)carbamate
CID 81272508
N-(2-bromo-5-chlorophenyl)cyclobutanecarboxamide
CID 81272636
tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 166607251
tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67329492
N-(2-bromo-5-chlorophenyl)-3-methoxy-3-methylbutanamide
CID 103020720
N-(2-bromo-5-chlorophenyl)cyclohexanecarboxamide
CID 81272184
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate
CID 117113452
N-(2-bromo-5-chlorophenyl)-2-(cyclopentylamino)acetamide
CID 81270958
N-(2-bromo-5-chlorophenyl)-2-pyrrolidin-2-ylacetamide
CID 81270551

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 90777564) is tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1(COC(=O)Nc1cc(Cl)ccc1Br)CC2.
What is the InChIKey of tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KHRZVEFJVCEWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrClN2O4/c1-19(2,3)28-18(26)24-14-5-4-9-20(24,10-8-14)12-27-17(25)23-16-11-13(22)6-7-15(16)21/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 473.80 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 90777564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).