tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate

C14H23NO3 — CID 171937042

IUPACtert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(=O)CC2
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-10-5-4-6-11(15)9-12(16)8-7-10/h10-11H,4-9H2,1-3H3
InChIKeyUANSABQBVLCQFH-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.90
Rot. Bonds

About tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate

tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate (PubChem CID 171937042) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
PubChem CID171937042
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(=O)CC2
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-10-5-4-6-11(15)9-12(16)8-7-10/h10-11H,4-9H2,1-3H3
InChIKeyUANSABQBVLCQFH-UHFFFAOYSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 161035412
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 123868042
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 121229883
tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70031713
tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951229
tert-butyl 3-(2-hydroxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396485
tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137333297

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate?
The IUPAC name of tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate (CID 171937042) is tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(=O)CC2.
What is the InChIKey of tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate?
The InChIKey is UANSABQBVLCQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-10-5-4-6-11(15)9-12(16)8-7-10/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate?
tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate is sourced from PubChem (CID 171937042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).