N-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide

C9H12F3N3O4S — CID 175844332

IUPACN-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide
SMILESO=CN([C@H]1CC[C@@H]2CN1C(=O)N2)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C9H12F3N3O4S/c10-9(11,12)4-20(18,19)15(5-16)7-2-1-6-3-14(7)8(17)13-6/h5-7H,1-4H2,(H,13,17)/t6-,7+/m1/s1
InChIKeyVJBVBNTXHFATPW-RQJHMYQMSA-N
MW315.27 g/mol
LogP-0.15
Rot. Bonds4

About N-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide

N-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide (PubChem CID 175844332) has the molecular formula C9H12F3N3O4S and a molecular weight of 315.27 g/mol. Its IUPAC name is N-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide.

Molecular Properties

Compound NameN-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide
PubChem CID175844332
Molecular FormulaC9H12F3N3O4S
Molecular Weight315.27 g/mol
Exact Mass315.05
IUPAC NameN-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide
SMILESO=CN([C@H]1CC[C@@H]2CN1C(=O)N2)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C9H12F3N3O4S/c10-9(11,12)4-20(18,19)15(5-16)7-2-1-6-3-14(7)8(17)13-6/h5-7H,1-4H2,(H,13,17)/t6-,7+/m1/s1
InChIKeyVJBVBNTXHFATPW-RQJHMYQMSA-N
XLogP-0.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid
CID 175844331
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(4,4,4-trifluorobutyl)piperidine-1-carboxamide
CID 137865424

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide?
The IUPAC name of N-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide (CID 175844332) is N-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide.
What is the SMILES notation for N-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide?
The canonical SMILES for N-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide is O=CN([C@H]1CC[C@@H]2CN1C(=O)N2)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of N-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide?
The InChIKey is VJBVBNTXHFATPW-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H12F3N3O4S/c10-9(11,12)4-20(18,19)15(5-16)7-2-1-6-3-14(7)8(17)13-6/h5-7H,1-4H2,(H,13,17)/t6-,7+/m1/s1.
What are the key properties of N-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide?
N-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide has a molecular weight of 315.27 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide is sourced from PubChem (CID 175844332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).