3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane

C41H64BrCl2N3O7 — CID 158438743

IUPAC3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane
SMILESC#CCBr.C#CCOC1C[C@H]2CC[C@@H](C1)N2.C#CCOC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(O)C2.ClCCl
InChIInChI=1S/C15H23NO3.C12H21NO3.C10H15NO.C3H3Br.CH2Cl2/c1-5-8-18-13-9-11-6-7-12(10-13)16(11)14(17)19-15(2,3)4;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-2-5-12-10-6-8-3-4-9(7-10)11-8;1-2-3-4;2-1-3/h1,11-13H,6-10H2,2-4H3;8-10,14H,4-7H2,1-3H3;1,8-11H,3-7H2;1H,3H2;1H2/t11-,12+,13?;2*8-,9+,10?;;
InChIKeyHCOARPMDWZRTCM-HGSOLDRESA-N
MW861.79 g/mol
LogP7.83
Rot. Bonds4

About 3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane

3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane (PubChem CID 158438743) has the molecular formula C41H64BrCl2N3O7 and a molecular weight of 861.79 g/mol. Its IUPAC name is 3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane
PubChem CID158438743
Molecular FormulaC41H64BrCl2N3O7
Molecular Weight861.79 g/mol
Exact Mass859.33
IUPAC Name3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane
SMILESC#CCBr.C#CCOC1C[C@H]2CC[C@@H](C1)N2.C#CCOC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(O)C2.ClCCl
InChIInChI=1S/C15H23NO3.C12H21NO3.C10H15NO.C3H3Br.CH2Cl2/c1-5-8-18-13-9-11-6-7-12(10-13)16(11)14(17)19-15(2,3)4;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-2-5-12-10-6-8-3-4-9(7-10)11-8;1-2-3-4;2-1-3/h1,11-13H,6-10H2,2-4H3;8-10,14H,4-7H2,1-3H3;1,8-11H,3-7H2;1H,3H2;1H2/t11-,12+,13?;2*8-,9+,10?;;
InChIKeyHCOARPMDWZRTCM-HGSOLDRESA-N
XLogP7.83
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.79
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane (CID 158438743) is 3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane is C#CCBr.C#CCOC1C[C@H]2CC[C@@H](C1)N2.C#CCOC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(O)C2.ClCCl.
What is the InChIKey of 3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane?
The InChIKey is HCOARPMDWZRTCM-HGSOLDRESA-N. The full InChI is InChI=1S/C15H23NO3.C12H21NO3.C10H15NO.C3H3Br.CH2Cl2/c1-5-8-18-13-9-11-6-7-12(10-13)16(11)14(17)19-15(2,3)4;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-2-5-12-10-6-8-3-4-9(7-10)11-8;1-2-3-4;2-1-3/h1,11-13H,6-10H2,2-4H3;8-10,14H,4-7H2,1-3H3;1,8-11H,3-7H2;1H,3H2;1H2/t11-,12+,13?;2*8-,9+,10?;;.
What are the key properties of 3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane?
3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane has a molecular weight of 861.79 g/mol, XLogP of 7.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-yne;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;(1R,5S)-3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 158438743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).