butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C12H19NO4 — CID 155046958

IUPACbutyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCCOC(=O)N1C2COCC1CC(=O)C2
InChIInChI=1S/C12H19NO4/c1-2-3-4-17-12(15)13-9-5-11(14)6-10(13)8-16-7-9/h9-10H,2-8H2,1H3
InChIKeyRTDVZFAFGUFXGD-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.36
Rot. Bonds3

About butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 155046958) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebutyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID155046958
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namebutyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCCOC(=O)N1C2COCC1CC(=O)C2
InChIInChI=1S/C12H19NO4/c1-2-3-4-17-12(15)13-9-5-11(14)6-10(13)8-16-7-9/h9-10H,2-8H2,1H3
InChIKeyRTDVZFAFGUFXGD-UHFFFAOYSA-N
XLogP1.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175819768
2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 158026651
butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166549793
butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
CID 175936320
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl 2,4-dioxopiperidine-1-carboxylate
CID 175709097
butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175970553
butyl aziridine-1-carboxylate
CID 12641
butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate
CID 57299169
butyl 4-oxoazepane-1-carboxylate
CID 23137098
butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175884225

Frequently Asked Questions

What is the IUPAC name of butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 155046958) is butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCCCOC(=O)N1C2COCC1CC(=O)C2.
What is the InChIKey of butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is RTDVZFAFGUFXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-3-4-17-12(15)13-9-5-11(14)6-10(13)8-16-7-9/h9-10H,2-8H2,1H3.
What are the key properties of butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 155046958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).