tert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C16H27BrN2O2 — CID 135175638

IUPACtert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESC=CCC(Br)N1C2CCC1CC(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H27BrN2O2/c1-5-6-14(17)19-12-7-8-13(19)10-11(9-12)18-15(20)21-16(2,3)4/h5,11-14H,1,6-10H2,2-4H3,(H,18,20)
InChIKeyHMCJATWWMNVCDW-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 135175638) has the molecular formula C16H27BrN2O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is tert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID135175638
Molecular FormulaC16H27BrN2O2
Molecular Weight359.31 g/mol
Exact Mass358.13
IUPAC Nametert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESC=CCC(Br)N1C2CCC1CC(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H27BrN2O2/c1-5-6-14(17)19-12-7-8-13(19)10-11(9-12)18-15(20)21-16(2,3)4/h5,11-14H,1,6-10H2,2-4H3,(H,18,20)
InChIKeyHMCJATWWMNVCDW-UHFFFAOYSA-N
XLogP3.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 135175638) is tert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate is C=CCC(Br)N1C2CCC1CC(NC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is HMCJATWWMNVCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O2/c1-5-6-14(17)19-12-7-8-13(19)10-11(9-12)18-15(20)21-16(2,3)4/h5,11-14H,1,6-10H2,2-4H3,(H,18,20).
What are the key properties of tert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 359.31 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 135175638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).