(3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one

C15H26FNO4Si — CID 67080041

IUPAC(3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one
SMILESCO[C@H]1CCC[C@H]([C@H]2NC(=O)[C@@H]2[C@@H](CF)O[Si](C)(C)C)C1=O
InChIInChI=1S/C15H26FNO4Si/c1-20-10-7-5-6-9(14(10)18)13-12(15(19)17-13)11(8-16)21-22(2,3)4/h9-13H,5-8H2,1-4H3,(H,17,19)/t9-,10+,11-,12-,13-/m1/s1
InChIKeyKKRQWVBNZUKZCC-NZEXEKPDSA-N
MW331.46 g/mol
LogP1.67
Rot. Bonds6

About (3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one

(3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one (PubChem CID 67080041) has the molecular formula C15H26FNO4Si and a molecular weight of 331.46 g/mol. Its IUPAC name is (3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one
PubChem CID67080041
Molecular FormulaC15H26FNO4Si
Molecular Weight331.46 g/mol
Exact Mass331.16
IUPAC Name(3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one
SMILESCO[C@H]1CCC[C@H]([C@H]2NC(=O)[C@@H]2[C@@H](CF)O[Si](C)(C)C)C1=O
InChIInChI=1S/C15H26FNO4Si/c1-20-10-7-5-6-9(14(10)18)13-12(15(19)17-13)11(8-16)21-22(2,3)4/h9-13H,5-8H2,1-4H3,(H,17,19)/t9-,10+,11-,12-,13-/m1/s1
InChIKeyKKRQWVBNZUKZCC-NZEXEKPDSA-N
XLogP1.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one (CID 67080041) is (3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one is CO[C@H]1CCC[C@H]([C@H]2NC(=O)[C@@H]2[C@@H](CF)O[Si](C)(C)C)C1=O.
What is the InChIKey of (3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one?
The InChIKey is KKRQWVBNZUKZCC-NZEXEKPDSA-N. The full InChI is InChI=1S/C15H26FNO4Si/c1-20-10-7-5-6-9(14(10)18)13-12(15(19)17-13)11(8-16)21-22(2,3)4/h9-13H,5-8H2,1-4H3,(H,17,19)/t9-,10+,11-,12-,13-/m1/s1.
What are the key properties of (3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one?
(3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one has a molecular weight of 331.46 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1S)-2-fluoro-1-trimethylsilyloxyethyl]-4-[(1R,3S)-3-methoxy-2-oxocyclohexyl]azetidin-2-one is sourced from PubChem (CID 67080041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).