tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C18H29NO5 — CID 171937686

IUPACtert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)CC1OCCO1)C2
InChIInChI=1S/C18H29NO5/c1-18(2,3)24-17(21)19-13-5-4-6-14(19)10-12(9-13)15(20)11-16-22-7-8-23-16/h12-14,16H,4-11H2,1-3H3
InChIKeyVNBVMYPTAFPEPZ-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171937686) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171937686
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Nametert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)CC1OCCO1)C2
InChIInChI=1S/C18H29NO5/c1-18(2,3)24-17(21)19-13-5-4-6-14(19)10-12(9-13)15(20)11-16-22-7-8-23-16/h12-14,16H,4-11H2,1-3H3
InChIKeyVNBVMYPTAFPEPZ-UHFFFAOYSA-N
XLogP2.89
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

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
tert-butyl 3-(3-cyclohexylpropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944787
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
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-(4,5,5-trifluoropent-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950169
tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937830
tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938953
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 3-hex-5-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171937686) is tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)CC1OCCO1)C2.
What is the InChIKey of tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VNBVMYPTAFPEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c1-18(2,3)24-17(21)19-13-5-4-6-14(19)10-12(9-13)15(20)11-16-22-7-8-23-16/h12-14,16H,4-11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 339.43 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171937686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).