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

C14H16F2N2O2 — CID 146337164

IUPAC(2S,5R)-2-(difluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N2C[C@@H](CC[C@H]2C(F)F)N1OCc1ccccc1
InChIInChI=1S/C14H16F2N2O2/c15-13(16)12-7-6-11-8-17(12)14(19)18(11)20-9-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-,12+/m1/s1
InChIKeyDRPZTYLLHDVMNU-NEPJUHHUSA-N
MW282.29 g/mol
LogP2.65
Rot. Bonds4

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

(2S,5R)-2-(difluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 146337164) has the molecular formula C14H16F2N2O2 and a molecular weight of 282.29 g/mol. Its IUPAC name is (2S,5R)-2-(difluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-(difluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID146337164
Molecular FormulaC14H16F2N2O2
Molecular Weight282.29 g/mol
Exact Mass282.12
IUPAC Name(2S,5R)-2-(difluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N2C[C@@H](CC[C@H]2C(F)F)N1OCc1ccccc1
InChIInChI=1S/C14H16F2N2O2/c15-13(16)12-7-6-11-8-17(12)14(19)18(11)20-9-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-,12+/m1/s1
InChIKeyDRPZTYLLHDVMNU-NEPJUHHUSA-N
XLogP2.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,5R)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 57389435
N-[(2-fluorophenyl)methoxy]-N-(1-methylpiperidin-2-yl)acetamide
CID 88700485
2,2,2-trifluoro-1-[(2R,5R)-2-methyl-5-(phenylmethoxyamino)piperidin-1-yl]ethanone
CID 117635120
(2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 140665387
(2R,5R)-2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 145222798
(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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(difluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-(difluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 146337164) is (2S,5R)-2-(difluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-(difluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-(difluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N2C[C@@H](CC[C@H]2C(F)F)N1OCc1ccccc1.
What is the InChIKey of (2S,5R)-2-(difluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is DRPZTYLLHDVMNU-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16F2N2O2/c15-13(16)12-7-6-11-8-17(12)14(19)18(11)20-9-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-,12+/m1/s1.
What are the key properties of (2S,5R)-2-(difluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-(difluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 282.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(difluoromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 146337164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).