2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid

C21H26FNO6Si — CID 67808088

IUPAC2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)N(C(=O)C(=O)O)[C@@H]1[C@H]1CCc2ccc(F)cc2C1=O
InChIInChI=1S/C21H26FNO6Si/c1-21(2,3)30(4,5)29-17-15(23(18(17)25)19(26)20(27)28)13-9-7-11-6-8-12(22)10-14(11)16(13)24/h6,8,10,13,15,17H,7,9H2,1-5H3,(H,27,28)/t13-,15-,17+/m1/s1
InChIKeyKWDRIAAROXXEPS-UNEWFSDZSA-N
MW435.52 g/mol
LogP2.78
Rot. Bonds3

About 2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid

2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid (PubChem CID 67808088) has the molecular formula C21H26FNO6Si and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid
PubChem CID67808088
Molecular FormulaC21H26FNO6Si
Molecular Weight435.52 g/mol
Exact Mass435.15
IUPAC Name2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)N(C(=O)C(=O)O)[C@@H]1[C@H]1CCc2ccc(F)cc2C1=O
InChIInChI=1S/C21H26FNO6Si/c1-21(2,3)30(4,5)29-17-15(23(18(17)25)19(26)20(27)28)13-9-7-11-6-8-12(22)10-14(11)16(13)24/h6,8,10,13,15,17H,7,9H2,1-5H3,(H,27,28)/t13-,15-,17+/m1/s1
InChIKeyKWDRIAAROXXEPS-UNEWFSDZSA-N
XLogP2.78
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid
CID 67807598
[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxoacetate
CID 88435988
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxoacetate
CID 88436246
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate
CID 139612988
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate
CID 139612999
prop-2-enyl 2-oxo-2-[(3S,4R)-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetate
CID 15238297
[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate
CID 57157935
[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate
CID 57242816
2-oxo-2-[(3S,4R)-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid
CID 67781700
2-oxo-2-[(3S,4R)-2-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid
CID 67781702
2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-7-methoxycarbonyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid
CID 67788702
CID 67788703
CID 67788703

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid (CID 67808088) is 2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid is CC(C)(C)[Si](C)(C)O[C@@H]1C(=O)N(C(=O)C(=O)O)[C@@H]1[C@H]1CCc2ccc(F)cc2C1=O.
What is the InChIKey of 2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid?
The InChIKey is KWDRIAAROXXEPS-UNEWFSDZSA-N. The full InChI is InChI=1S/C21H26FNO6Si/c1-21(2,3)30(4,5)29-17-15(23(18(17)25)19(26)20(27)28)13-9-7-11-6-8-12(22)10-14(11)16(13)24/h6,8,10,13,15,17H,7,9H2,1-5H3,(H,27,28)/t13-,15-,17+/m1/s1.
What are the key properties of 2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid?
2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid has a molecular weight of 435.52 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 67808088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).