tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C19H33NO4 — CID 171937830

IUPACtert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO4/c1-19(2,3)24-18(22)20-15-8-7-9-16(20)13-14(12-15)17(21)10-5-6-11-23-4/h14-16H,5-13H2,1-4H3
InChIKeyBEATXFZSPFPPCP-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.94
Rot. Bonds6

About tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171937830) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171937830
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Nametert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO4/c1-19(2,3)24-18(22)20-15-8-7-9-16(20)13-14(12-15)17(21)10-5-6-11-23-4/h14-16H,5-13H2,1-4H3
InChIKeyBEATXFZSPFPPCP-UHFFFAOYSA-N
XLogP3.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
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 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941694
tert-butyl 3-hex-5-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938656
tert-butyl 3-(3-cyclohexylpropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944787
tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946046
tert-butyl 3-(5-methylhex-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937929
tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950084
tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950169
5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one
CID 171937828
tert-butyl 3-(5-methylhexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937893
tert-butyl 3-(3-methylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938293
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 121229883

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171937830) is tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is COCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is BEATXFZSPFPPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO4/c1-19(2,3)24-18(22)20-15-8-7-9-16(20)13-14(12-15)17(21)10-5-6-11-23-4/h14-16H,5-13H2,1-4H3.
What are the key properties of tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171937830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).