(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one

C23H35NO3Si — CID 57006570

IUPAC(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1C1CC(C)(C)c2ccccc2C1=O
InChIInChI=1S/C23H35NO3Si/c1-14(27-28(7,8)22(2,3)4)18-19(24-21(18)26)16-13-23(5,6)17-12-10-9-11-15(17)20(16)25/h9-12,14,16,18-19H,13H2,1-8H3,(H,24,26)/t14-,16?,18-,19-/m1/s1
InChIKeyMYPVMRYZLVFSMV-SDHZIKNVSA-N
MW401.62 g/mol
LogP4.69
Rot. Bonds4

About (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one (PubChem CID 57006570) has the molecular formula C23H35NO3Si and a molecular weight of 401.62 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one
PubChem CID57006570
Molecular FormulaC23H35NO3Si
Molecular Weight401.62 g/mol
Exact Mass401.24
IUPAC Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1C1CC(C)(C)c2ccccc2C1=O
InChIInChI=1S/C23H35NO3Si/c1-14(27-28(7,8)22(2,3)4)18-19(24-21(18)26)16-13-23(5,6)17-12-10-9-11-15(17)20(16)25/h9-12,14,16,18-19H,13H2,1-8H3,(H,24,26)/t14-,16?,18-,19-/m1/s1
InChIKeyMYPVMRYZLVFSMV-SDHZIKNVSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one (CID 57006570) is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1C1CC(C)(C)c2ccccc2C1=O.
What is the InChIKey of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one?
The InChIKey is MYPVMRYZLVFSMV-SDHZIKNVSA-N. The full InChI is InChI=1S/C23H35NO3Si/c1-14(27-28(7,8)22(2,3)4)18-19(24-21(18)26)16-13-23(5,6)17-12-10-9-11-15(17)20(16)25/h9-12,14,16,18-19H,13H2,1-8H3,(H,24,26)/t14-,16?,18-,19-/m1/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one?
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one has a molecular weight of 401.62 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethyl-1-oxo-2,3-dihydronaphthalen-2-yl)azetidin-2-one is sourced from PubChem (CID 57006570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).