butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate

C12H21NO3 — CID 66392719

IUPACbutyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate
SMILESCCCCOC(=O)CN1CC2CCC(C1)O2
InChIInChI=1S/C12H21NO3/c1-2-3-6-15-12(14)9-13-7-10-4-5-11(8-13)16-10/h10-11H,2-9H2,1H3
InChIKeyZIYJWWXNUYVPNC-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.19
Rot. Bonds5

About butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate

butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate (PubChem CID 66392719) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate
PubChem CID66392719
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namebutyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate
SMILESCCCCOC(=O)CN1CC2CCC(C1)O2
InChIInChI=1S/C12H21NO3/c1-2-3-6-15-12(14)9-13-7-10-4-5-11(8-13)16-10/h10-11H,2-9H2,1H3
InChIKeyZIYJWWXNUYVPNC-UHFFFAOYSA-N
XLogP1.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate?
The IUPAC name of butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate (CID 66392719) is butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate.
What is the SMILES notation for butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate?
The canonical SMILES for butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate is CCCCOC(=O)CN1CC2CCC(C1)O2.
What is the InChIKey of butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate?
The InChIKey is ZIYJWWXNUYVPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-3-6-15-12(14)9-13-7-10-4-5-11(8-13)16-10/h10-11H,2-9H2,1H3.
What are the key properties of butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate?
butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate has a molecular weight of 227.30 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate is sourced from PubChem (CID 66392719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).