(2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H16FNO5S — CID 70347751

IUPAC(2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](C(O)C(=O)c3ccc(F)cc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H16FNO5S/c1-16(2)12(15(22)23)18-13(21)9(14(18)24-16)11(20)10(19)7-3-5-8(17)6-4-7/h3-6,9,11-12,14,20H,1-2H3,(H,22,23)/t9-,11?,12+,14-/m1/s1
InChIKeyNPTZGKYXEJRWHD-GBYJQIJCSA-N
MW353.37 g/mol
LogP1.13
Rot. Bonds4

About (2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70347751) has the molecular formula C16H16FNO5S and a molecular weight of 353.37 g/mol. Its IUPAC name is (2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70347751
Molecular FormulaC16H16FNO5S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Name(2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](C(O)C(=O)c3ccc(F)cc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H16FNO5S/c1-16(2)12(15(22)23)18-13(21)9(14(18)24-16)11(20)10(19)7-3-5-8(17)6-4-7/h3-6,9,11-12,14,20H,1-2H3,(H,22,23)/t9-,11?,12+,14-/m1/s1
InChIKeyNPTZGKYXEJRWHD-GBYJQIJCSA-N
XLogP1.13
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70347751) is (2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](C(O)C(=O)c3ccc(F)cc3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is NPTZGKYXEJRWHD-GBYJQIJCSA-N. The full InChI is InChI=1S/C16H16FNO5S/c1-16(2)12(15(22)23)18-13(21)9(14(18)24-16)11(20)10(19)7-3-5-8(17)6-4-7/h3-6,9,11-12,14,20H,1-2H3,(H,22,23)/t9-,11?,12+,14-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 353.37 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70347751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).