tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H43NO3 — CID 171941694

IUPACtert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCCCCCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H43NO3/c1-5-6-7-8-9-10-11-12-16-22(26)19-17-20-14-13-15-21(18-19)25(20)23(27)28-24(2,3)4/h19-21H,5-18H2,1-4H3
InChIKeyMNUYJCNSTKHMFA-UHFFFAOYSA-N
MW393.61 g/mol
LogP6.65
Rot. Bonds10

About tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171941694) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171941694
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Nametert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCCCCCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H43NO3/c1-5-6-7-8-9-10-11-12-16-22(26)19-17-20-14-13-15-21(18-19)25(20)23(27)28-24(2,3)4/h19-21H,5-18H2,1-4H3
InChIKeyMNUYJCNSTKHMFA-UHFFFAOYSA-N
XLogP6.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950084
tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937830
tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946046
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-(5-methylhex-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937929
tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950169
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
tert-butyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938632

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171941694) is tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCCCCCCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is MNUYJCNSTKHMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO3/c1-5-6-7-8-9-10-11-12-16-22(26)19-17-20-14-13-15-21(18-19)25(20)23(27)28-24(2,3)4/h19-21H,5-18H2,1-4H3.
What are the key properties of tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 393.61 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171941694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).