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

C15H16FNO4S — CID 70547154

IUPAC(2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2(C(O)c3ccccc3F)CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C15H16FNO4S/c1-14(2)11(13(20)21)17-10(18)7-15(17,22-14)12(19)8-5-3-4-6-9(8)16/h3-6,11-12,19H,7H2,1-2H3,(H,20,21)/t11-,12?,15?/m0/s1
InChIKeyZNRGLTVWMAQNCZ-BZUNDVKYSA-N
MW325.36 g/mol
LogP1.77
Rot. Bonds3

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

(2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70547154) has the molecular formula C15H16FNO4S and a molecular weight of 325.36 g/mol. Its IUPAC name is (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70547154
Molecular FormulaC15H16FNO4S
Molecular Weight325.36 g/mol
Exact Mass325.08
IUPAC Name(2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2(C(O)c3ccccc3F)CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C15H16FNO4S/c1-14(2)11(13(20)21)17-10(18)7-15(17,22-14)12(19)8-5-3-4-6-9(8)16/h3-6,11-12,19H,7H2,1-2H3,(H,20,21)/t11-,12?,15?/m0/s1
InChIKeyZNRGLTVWMAQNCZ-BZUNDVKYSA-N
XLogP1.77
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70547154) is (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2(C(O)c3ccccc3F)CC(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ZNRGLTVWMAQNCZ-BZUNDVKYSA-N. The full InChI is InChI=1S/C15H16FNO4S/c1-14(2)11(13(20)21)17-10(18)7-15(17,22-14)12(19)8-5-3-4-6-9(8)16/h3-6,11-12,19H,7H2,1-2H3,(H,20,21)/t11-,12?,15?/m0/s1.
What are the key properties of (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70547154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).