tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C15H25NO5 — CID 171784277

IUPACtert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(OC)C12CCC(CC(=O)C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-14(2,3)21-13(18)16-10-6-7-15(16,9-11(17)8-10)12(19-4)20-5/h10,12H,6-9H2,1-5H3
InChIKeyGUHKHKLMLPJTBO-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.11
Rot. Bonds3

About tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171784277) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171784277
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Nametert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(OC)C12CCC(CC(=O)C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-14(2,3)21-13(18)16-10-6-7-15(16,9-11(17)8-10)12(19-4)20-5/h10,12H,6-9H2,1-5H3
InChIKeyGUHKHKLMLPJTBO-UHFFFAOYSA-N
XLogP2.11
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-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 1-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 142641725
(1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 176653719
tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 67285210
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 171784366
7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 165439001
tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 130980057
tert-butyl 6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126626029
tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937042
7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 101179984
tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate
CID 163951043
tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176638856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171784277) is tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(OC)C12CCC(CC(=O)C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GUHKHKLMLPJTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-14(2,3)21-13(18)16-10-6-7-15(16,9-11(17)8-10)12(19-4)20-5/h10,12H,6-9H2,1-5H3.
What are the key properties of tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171784277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).