tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H39NO3 — CID 171946046

IUPACtert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=CCCCCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H39NO3/c1-5-6-7-8-9-10-11-15-21(25)18-16-19-13-12-14-20(17-18)24(19)22(26)27-23(2,3)4/h5,18-20H,1,6-17H2,2-4H3
InChIKeyCQQGJGSMLDPPTR-UHFFFAOYSA-N
MW377.57 g/mol
LogP6.04
Rot. Bonds9

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

tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171946046) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171946046
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Nametert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=CCCCCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H39NO3/c1-5-6-7-8-9-10-11-15-21(25)18-16-19-13-12-14-20(17-18)24(19)22(26)27-23(2,3)4/h5,18-20H,1,6-17H2,2-4H3
InChIKeyCQQGJGSMLDPPTR-UHFFFAOYSA-N
XLogP6.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-hex-5-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938656
tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941694
tert-butyl 3-(5-methylhex-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937929
tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937830
tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950084
tert-butyl 3-(3-cyclohexylpropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944787
tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950169
benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948474
tert-butyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938632
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
benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937882

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171946046) is tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is C=CCCCCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is CQQGJGSMLDPPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO3/c1-5-6-7-8-9-10-11-15-21(25)18-16-19-13-12-14-20(17-18)24(19)22(26)27-23(2,3)4/h5,18-20H,1,6-17H2,2-4H3.
What are the key properties of tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 377.57 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171946046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).