sodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane

C40H75BrN3NaO7 — CID 159111232

IUPACsodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane
SMILESCC(C)(C)OC(=O)N1C2CC[C@H]1CC(O)C2.CCCBr.CCCOC1CC2CC[C@@H](C1)N2.CCCOC1CC2CC[C@@H](C1)N2C(=O)OC(C)(C)C.[H-].[Na+]
InChIInChI=1S/C15H27NO3.C12H21NO3.C10H19NO.C3H7Br.Na.H/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;;/h11-13H,5-10H2,1-4H3;8-10,14H,4-7H2,1-3H3;8-11H,2-7H2,1H3;2-3H2,1H3;;/q;;;;+1;-1/t11-,12?,13?;2*8-,9?,10?;;;/m000.../s1
InChIKeyYDQSQAQLCKJVDO-ILVOLLHBSA-N
MW812.95 g/mol
LogP5.86
Rot. Bonds7

About sodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane

sodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane (PubChem CID 159111232) has the molecular formula C40H75BrN3NaO7 and a molecular weight of 812.95 g/mol. Its IUPAC name is sodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Namesodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane
PubChem CID159111232
Molecular FormulaC40H75BrN3NaO7
Molecular Weight812.95 g/mol
Exact Mass811.47
IUPAC Namesodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane
SMILESCC(C)(C)OC(=O)N1C2CC[C@H]1CC(O)C2.CCCBr.CCCOC1CC2CC[C@@H](C1)N2.CCCOC1CC2CC[C@@H](C1)N2C(=O)OC(C)(C)C.[H-].[Na+]
InChIInChI=1S/C15H27NO3.C12H21NO3.C10H19NO.C3H7Br.Na.H/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;;/h11-13H,5-10H2,1-4H3;8-10,14H,4-7H2,1-3H3;8-11H,2-7H2,1H3;2-3H2,1H3;;/q;;;;+1;-1/t11-,12?,13?;2*8-,9?,10?;;;/m000.../s1
InChIKeyYDQSQAQLCKJVDO-ILVOLLHBSA-N
XLogP5.86
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.95
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

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
bromocyclopentane;tert-butyl (1R,5S)-3-cyclopentyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-cyclopentyloxy-8-azabicyclo[3.2.1]octane;formic acid;oxosilver;silver
CID 160300232
8-Azabicyclo[3.2.1]octan-3-ol;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 160923095
Tert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride
CID 160937845

Frequently Asked Questions

What is the IUPAC name of sodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of sodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane (CID 159111232) is sodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for sodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for sodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane is CC(C)(C)OC(=O)N1C2CC[C@H]1CC(O)C2.CCCBr.CCCOC1CC2CC[C@@H](C1)N2.CCCOC1CC2CC[C@@H](C1)N2C(=O)OC(C)(C)C.[H-].[Na+].
What is the InChIKey of sodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane?
The InChIKey is YDQSQAQLCKJVDO-ILVOLLHBSA-N. The full InChI is InChI=1S/C15H27NO3.C12H21NO3.C10H19NO.C3H7Br.Na.H/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;;/h11-13H,5-10H2,1-4H3;8-10,14H,4-7H2,1-3H3;8-11H,2-7H2,1H3;2-3H2,1H3;;/q;;;;+1;-1/t11-,12?,13?;2*8-,9?,10?;;;/m000.../s1.
What are the key properties of sodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane?
sodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane has a molecular weight of 812.95 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 159111232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).