benzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C15H16FNO3S — CID 10063930

IUPACbenzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](F)C(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H16FNO3S/c1-15(2)11(17-12(18)10(16)13(17)21-15)14(19)20-8-9-6-4-3-5-7-9/h3-7,10-11,13H,8H2,1-2H3/t10-,11+,13-/m1/s1
InChIKeyVTSXPWNMYLITPW-NTZNESFSSA-N
MW309.36 g/mol
LogP2.13
Rot. Bonds3

About benzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10063930) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10063930
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Namebenzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](F)C(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H16FNO3S/c1-15(2)11(17-12(18)10(16)13(17)21-15)14(19)20-8-9-6-4-3-5-7-9/h3-7,10-11,13H,8H2,1-2H3/t10-,11+,13-/m1/s1
InChIKeyVTSXPWNMYLITPW-NTZNESFSSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10063930) is benzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](F)C(=O)N2[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is VTSXPWNMYLITPW-NTZNESFSSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-15(2)11(17-12(18)10(16)13(17)21-15)14(19)20-8-9-6-4-3-5-7-9/h3-7,10-11,13H,8H2,1-2H3/t10-,11+,13-/m1/s1.
What are the key properties of benzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10063930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).