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

C22H22FNO4S — CID 54533829

IUPACbenzyl (2S,5R,6R)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](C(O)c3ccccc3F)C(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22FNO4S/c1-22(2)18(21(27)28-12-13-8-4-3-5-9-13)24-19(26)16(20(24)29-22)17(25)14-10-6-7-11-15(14)23/h3-11,16-18,20,25H,12H2,1-2H3/t16-,17?,18+,20-/m1/s1
InChIKeyYYKFMMCCTRYYAO-VUMITEIJSA-N
MW415.49 g/mol
LogP3.28
Rot. Bonds5

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

benzyl (2S,5R,6R)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54533829) has the molecular formula C22H22FNO4S and a molecular weight of 415.49 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6R)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID54533829
Molecular FormulaC22H22FNO4S
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Namebenzyl (2S,5R,6R)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](C(O)c3ccccc3F)C(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22FNO4S/c1-22(2)18(21(27)28-12-13-8-4-3-5-9-13)24-19(26)16(20(24)29-22)17(25)14-10-6-7-11-15(14)23/h3-11,16-18,20,25H,12H2,1-2H3/t16-,17?,18+,20-/m1/s1
InChIKeyYYKFMMCCTRYYAO-VUMITEIJSA-N
XLogP3.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6R)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54533829) is benzyl (2S,5R,6R)-6-[(2-fluorophenyl)-hydroxymethyl]-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-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6R)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](C(O)c3ccccc3F)C(=O)N2[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R,6R)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is YYKFMMCCTRYYAO-VUMITEIJSA-N. The full InChI is InChI=1S/C22H22FNO4S/c1-22(2)18(21(27)28-12-13-8-4-3-5-9-13)24-19(26)16(20(24)29-22)17(25)14-10-6-7-11-15(14)23/h3-11,16-18,20,25H,12H2,1-2H3/t16-,17?,18+,20-/m1/s1.
What are the key properties of benzyl (2S,5R,6R)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6R)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6R)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54533829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).