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

C24H24FNO4S — CID 158224829

IUPAC(2-fluorophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](CC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCc1ccccc1F
InChIInChI=1S/C24H24FNO4S/c1-24(2)20(23(29)30-14-16-10-6-7-11-19(16)25)26-21(28)18(22(26)31-24)13-17(27)12-15-8-4-3-5-9-15/h3-11,18,20,22H,12-14H2,1-2H3/t18-,20+,22-/m1/s1
InChIKeyGEZCNMZSIJKNPO-KAGYGMCKSA-N
MW441.52 g/mol
LogP3.75
Rot. Bonds7

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

(2-fluorophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 158224829) has the molecular formula C24H24FNO4S and a molecular weight of 441.52 g/mol. Its IUPAC name is (2-fluorophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID158224829
Molecular FormulaC24H24FNO4S
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC Name(2-fluorophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](CC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCc1ccccc1F
InChIInChI=1S/C24H24FNO4S/c1-24(2)20(23(29)30-14-16-10-6-7-11-19(16)25)26-21(28)18(22(26)31-24)13-17(27)12-15-8-4-3-5-9-15/h3-11,18,20,22H,12-14H2,1-2H3/t18-,20+,22-/m1/s1
InChIKeyGEZCNMZSIJKNPO-KAGYGMCKSA-N
XLogP3.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 158211812
benzyl (2S,5R)-6-(bromomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430740
(2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate
CID 149405704
benzyl (2S,5R,6S)-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70457133
benzyl (2S)-6-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 134917117
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665
benzyl (2S,5R,6R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14518805
(2-methoxyphenyl)methyl (2S,5R,6S)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67737732
benzyl (2S,5R,6R)-6-bromo-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10960057
6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate
CID 70578949
benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18635253

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 158224829) is (2-fluorophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](CC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is GEZCNMZSIJKNPO-KAGYGMCKSA-N. The full InChI is InChI=1S/C24H24FNO4S/c1-24(2)20(23(29)30-14-16-10-6-7-11-19(16)25)26-21(28)18(22(26)31-24)13-17(27)12-15-8-4-3-5-9-15/h3-11,18,20,22H,12-14H2,1-2H3/t18-,20+,22-/m1/s1.
What are the key properties of (2-fluorophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(2-fluorophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 441.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 158224829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).