tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C17H32N2O3 — CID 101261817

IUPACtert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(CN(CCCCCO)C2)C1
InChIInChI=1S/C17H32N2O3/c1-17(2,3)22-16(21)19-12-14-9-15(13-19)11-18(10-14)7-5-4-6-8-20/h14-15,20H,4-13H2,1-3H3
InChIKeyUSJJUBWLGWNLSY-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.34
Rot. Bonds5

About tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 101261817) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID101261817
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(CN(CCCCCO)C2)C1
InChIInChI=1S/C17H32N2O3/c1-17(2,3)22-16(21)19-12-14-9-15(13-19)11-18(10-14)7-5-4-6-8-20/h14-15,20H,4-13H2,1-3H3
InChIKeyUSJJUBWLGWNLSY-UHFFFAOYSA-N
XLogP2.34
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 170075586
tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate
CID 134489072
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
tert-butyl 4-[2-(4-hydroxybutoxy)ethyl]piperazine-1-carboxylate
CID 139791303
3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 74420433
tert-butyl 2-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123255292
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate
CID 107703016
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 101261817) is tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(CN(CCCCCO)C2)C1.
What is the InChIKey of tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is USJJUBWLGWNLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-17(2,3)22-16(21)19-12-14-9-15(13-19)11-18(10-14)7-5-4-6-8-20/h14-15,20H,4-13H2,1-3H3.
What are the key properties of tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 101261817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).