tert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C17H22BrNO3S — CID 176571914

IUPACtert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CC2c1ccc(C(=O)CBr)s1
InChIInChI=1S/C17H22BrNO3S/c1-17(2,3)22-16(21)19-9-10-6-11(19)7-12(10)14-4-5-15(23-14)13(20)8-18/h4-5,10-12H,6-9H2,1-3H3
InChIKeyHZOTXPSEEJPOFJ-UHFFFAOYSA-N
MW400.34 g/mol
LogP4.44
Rot. Bonds3

About tert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 176571914) has the molecular formula C17H22BrNO3S and a molecular weight of 400.34 g/mol. Its IUPAC name is tert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID176571914
Molecular FormulaC17H22BrNO3S
Molecular Weight400.34 g/mol
Exact Mass399.05
IUPAC Nametert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CC2c1ccc(C(=O)CBr)s1
InChIInChI=1S/C17H22BrNO3S/c1-17(2,3)22-16(21)19-9-10-6-11(19)7-12(10)14-4-5-15(23-14)13(20)8-18/h4-5,10-12H,6-9H2,1-3H3
InChIKeyHZOTXPSEEJPOFJ-UHFFFAOYSA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118798039
tert-butyl (1S,4S,5S)-5-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 28820406
tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate
CID 168951135
tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 163463463
tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86330913
2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 165438874
tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate
CID 104892466
2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 167236979
tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724054
tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135396643
tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 42643386
(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 143317084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 176571914) is tert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CC2c1ccc(C(=O)CBr)s1.
What is the InChIKey of tert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HZOTXPSEEJPOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3S/c1-17(2,3)22-16(21)19-9-10-6-11(19)7-12(10)14-4-5-15(23-14)13(20)8-18/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of tert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 400.34 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 176571914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).