tert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate

C14H23NO3 — CID 154576927

IUPACtert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCC(C=O)(C2)C1
InChIInChI=1S/C14H23NO3/c1-13(2,3)18-12(17)15-8-11-5-4-6-14(7-11,9-15)10-16/h10-11H,4-9H2,1-3H3
InChIKeyRJWCMLXIGRAPCS-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.61
Rot. Bonds1

About tert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 154576927) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID154576927
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCC(C=O)(C2)C1
InChIInChI=1S/C14H23NO3/c1-13(2,3)18-12(17)15-8-11-5-4-6-14(7-11,9-15)10-16/h10-11H,4-9H2,1-3H3
InChIKeyRJWCMLXIGRAPCS-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 146155472
tert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 169066779
tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate
CID 155258945
tert-butyl (9S,10R)-9,10-dihydroxy-7-azaspiro[4.6]undecane-7-carboxylate
CID 178194398
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
tert-butyl 9,9-difluoro-1-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 71305596
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153
tert-butyl 4-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 82380941
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (2R,5R)-2-formyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate
CID 71763342

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 154576927) is tert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCCC(C=O)(C2)C1.
What is the InChIKey of tert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is RJWCMLXIGRAPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-13(2,3)18-12(17)15-8-11-5-4-6-14(7-11,9-15)10-16/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 154576927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).