(2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

C13H15FN2O2 — CID 145222798

IUPAC(2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESC1C[C@H](N2C[C@@H]1N(C2=O)OCC3=CC=CC=C3)F
InChIInChI=1S/C13H15FN2O2/c14-12-7-6-11-8-15(12)13(17)16(11)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m1/s1
InChIKeySSNWFBAKXYTWKJ-NEPJUHHUSA-N
MW250.27 g/mol
LogP2.10
Rot. Bonds3

About (2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

(2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 145222798) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is (2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID145222798
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name(2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESC1C[C@H](N2C[C@@H]1N(C2=O)OCC3=CC=CC=C3)F
InChIInChI=1S/C13H15FN2O2/c14-12-7-6-11-8-15(12)13(17)16(11)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m1/s1
InChIKeySSNWFBAKXYTWKJ-NEPJUHHUSA-N
XLogP2.10
TPSA32.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity320

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 57389435
N-[1-[2-(4-ethyl-5H-tetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-N-[(2-fluorophenyl)methoxy]acetamide
CID 23324765
N-[(2-fluorophenyl)methoxy]-N-(1-methylpiperidin-2-yl)acetamide
CID 88700485
(2S,5R)-2-(difluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146337164
(2S,5R)-6-phenylmethoxy-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146337168
(2S,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346793
(2R,5R)-6-phenylmethoxy-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362134
(2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362147
(2S,5R)-6-phenylmethoxy-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362263
2-Fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362286
(2S,5R)-2-(fluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362446
1,6-Diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane
CID 153400927

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 145222798) is (2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is C1C[C@H](N2C[C@@H]1N(C2=O)OCC3=CC=CC=C3)F.
What is the InChIKey of (2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is SSNWFBAKXYTWKJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H15FN2O2/c14-12-7-6-11-8-15(12)13(17)16(11)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m1/s1.
What are the key properties of (2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
(2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 250.27 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 145222798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).