butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C14H22FNO3 — CID 175705063

IUPACbutyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCOC(=O)N1[C@]2(C)CC[C@@]1(C)[C@@H](F)C(=O)C2
InChIInChI=1S/C14H22FNO3/c1-4-5-8-19-12(18)16-13(2)6-7-14(16,3)11(15)10(17)9-13/h11H,4-9H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyVOJRZFXTCUGICU-YUTCNCBUSA-N
MW271.33 g/mol
LogP2.85
Rot. Bonds3

About butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175705063) has the molecular formula C14H22FNO3 and a molecular weight of 271.33 g/mol. Its IUPAC name is butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebutyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175705063
Molecular FormulaC14H22FNO3
Molecular Weight271.33 g/mol
Exact Mass271.16
IUPAC Namebutyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCOC(=O)N1[C@]2(C)CC[C@@]1(C)[C@@H](F)C(=O)C2
InChIInChI=1S/C14H22FNO3/c1-4-5-8-19-12(18)16-13(2)6-7-14(16,3)11(15)10(17)9-13/h11H,4-9H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyVOJRZFXTCUGICU-YUTCNCBUSA-N
XLogP2.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 175705063) is butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCCOC(=O)N1[C@]2(C)CC[C@@]1(C)[C@@H](F)C(=O)C2.
What is the InChIKey of butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VOJRZFXTCUGICU-YUTCNCBUSA-N. The full InChI is InChI=1S/C14H22FNO3/c1-4-5-8-19-12(18)16-13(2)6-7-14(16,3)11(15)10(17)9-13/h11H,4-9H2,1-3H3/t11-,13+,14-/m0/s1.
What are the key properties of butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 271.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175705063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).