butyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C13H22FNO3 — CID 155047639

IUPACbutyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCCOC(=O)N1C2CC(O)CC1CC(F)C2
InChIInChI=1S/C13H22FNO3/c1-2-3-4-18-13(17)15-10-5-9(14)6-11(15)8-12(16)7-10/h9-12,16H,2-8H2,1H3
InChIKeyIEWUNACKYZGZGF-UHFFFAOYSA-N
MW259.32 g/mol
LogP2.25
Rot. Bonds3

About butyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

butyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 155047639) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is butyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebutyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID155047639
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Namebutyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCCOC(=O)N1C2CC(O)CC1CC(F)C2
InChIInChI=1S/C13H22FNO3/c1-2-3-4-18-13(17)15-10-5-9(14)6-11(15)8-12(16)7-10/h9-12,16H,2-8H2,1H3
InChIKeyIEWUNACKYZGZGF-UHFFFAOYSA-N
XLogP2.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of butyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 155047639) is butyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for butyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for butyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCCCOC(=O)N1C2CC(O)CC1CC(F)C2.
What is the InChIKey of butyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is IEWUNACKYZGZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO3/c1-2-3-4-18-13(17)15-10-5-9(14)6-11(15)8-12(16)7-10/h9-12,16H,2-8H2,1H3.
What are the key properties of butyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
butyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 259.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-fluoro-7-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 155047639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).