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

C13H15FN2O2 — CID 146346793

IUPAC(2S,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N2C[C@@H](CC[C@@H]2F)N1OCc1ccccc1
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-VXGBXAGGSA-N
MW250.27 g/mol
LogP2.31
Rot. Bonds3

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

(2S,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 146346793) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is (2S,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID146346793
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name(2S,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N2C[C@@H](CC[C@@H]2F)N1OCc1ccccc1
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-VXGBXAGGSA-N
XLogP2.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 146346793) is (2S,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N2C[C@@H](CC[C@@H]2F)N1OCc1ccccc1.
What is the InChIKey of (2S,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is SSNWFBAKXYTWKJ-VXGBXAGGSA-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 (2S,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,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 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 146346793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).