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

C15H16FNO4S — CID 70547153

IUPAC(2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-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)c3ccccc3F)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C15H16FNO4S/c1-15(2)11(14(20)21)17-12(19)9(13(17)22-15)10(18)7-5-3-4-6-8(7)16/h3-6,9-11,13,18H,1-2H3,(H,20,21)/t9-,10?,11-,13+/m0/s1
InChIKeyMETPCWZQFSGFCX-UPHJKXPDSA-N
MW325.36 g/mol
LogP1.62
Rot. Bonds3

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

(2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70547153) has the molecular formula C15H16FNO4S and a molecular weight of 325.36 g/mol. Its IUPAC name is (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70547153
Molecular FormulaC15H16FNO4S
Molecular Weight325.36 g/mol
Exact Mass325.08
IUPAC Name(2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-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)c3ccccc3F)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C15H16FNO4S/c1-15(2)11(14(20)21)17-12(19)9(13(17)22-15)10(18)7-5-3-4-6-8(7)16/h3-6,9-11,13,18H,1-2H3,(H,20,21)/t9-,10?,11-,13+/m0/s1
InChIKeyMETPCWZQFSGFCX-UPHJKXPDSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-(2S,5R,6R)-, compd. with (alphaR)-alpha-((1S)-1-(methylamino)ethyl)benzenemethanol (1:1)
CID 23564
6-(1-hydroxy)benzylpenicillanic acid S,S-dioxide
CID 44144483
benzyl (2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54129971
Benzylpenicillanic acid
CID 132279618
(2S,5R,6R)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12944732
benzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53821192
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
(2S,5R)-6-bromo-6-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57278263
(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
benzhydryl (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70545297
(2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70547154
benzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70547328

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70547153) is (2S,5R,6S)-6-[(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,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-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)c3ccccc3F)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is METPCWZQFSGFCX-UPHJKXPDSA-N. The full InChI is InChI=1S/C15H16FNO4S/c1-15(2)11(14(20)21)17-12(19)9(13(17)22-15)10(18)7-5-3-4-6-8(7)16/h3-6,9-11,13,18H,1-2H3,(H,20,21)/t9-,10?,11-,13+/m0/s1.
What are the key properties of (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-[(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 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70547153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).