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

C16H18FNO3S — CID 54179724

IUPACbenzyl (2S,5R,6S)-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](CF)C(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H18FNO3S/c1-16(2)12(18-13(19)11(8-17)14(18)22-16)15(20)21-9-10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3/t11-,12+,14-/m1/s1
InChIKeyPAYJJXPAHMYCPJ-MBNYWOFBSA-N
MW323.39 g/mol
LogP2.38
Rot. Bonds4

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

benzyl (2S,5R,6S)-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54179724) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is benzyl (2S,5R,6S)-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6S)-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID54179724
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Namebenzyl (2S,5R,6S)-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](CF)C(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H18FNO3S/c1-16(2)12(18-13(19)11(8-17)14(18)22-16)15(20)21-9-10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3/t11-,12+,14-/m1/s1
InChIKeyPAYJJXPAHMYCPJ-MBNYWOFBSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6S)-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6S)-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54179724) is benzyl (2S,5R,6S)-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R,6S)-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6S)-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](CF)C(=O)N2[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R,6S)-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is PAYJJXPAHMYCPJ-MBNYWOFBSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-16(2)12(18-13(19)11(8-17)14(18)22-16)15(20)21-9-10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3/t11-,12+,14-/m1/s1.
What are the key properties of benzyl (2S,5R,6S)-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6S)-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6S)-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54179724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).