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

C21H31NO3Si — CID 15236861

IUPAC(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@H]1CCc2ccccc2C1=O
InChIInChI=1S/C21H31NO3Si/c1-13(25-26(5,6)21(2,3)4)17-18(22-20(17)24)16-12-11-14-9-7-8-10-15(14)19(16)23/h7-10,13,16-18H,11-12H2,1-6H3,(H,22,24)/t13-,16-,17-,18-/m1/s1
InChIKeyJKYUXOAXYYVHNS-BNEJOLLZSA-N
MW373.57 g/mol
LogP3.96
Rot. Bonds4

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

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one (PubChem CID 15236861) has the molecular formula C21H31NO3Si and a molecular weight of 373.57 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one
PubChem CID15236861
Molecular FormulaC21H31NO3Si
Molecular Weight373.57 g/mol
Exact Mass373.21
IUPAC Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@H]1CCc2ccccc2C1=O
InChIInChI=1S/C21H31NO3Si/c1-13(25-26(5,6)21(2,3)4)17-18(22-20(17)24)16-12-11-14-9-7-8-10-15(14)19(16)23/h7-10,13,16-18H,11-12H2,1-6H3,(H,22,24)/t13-,16-,17-,18-/m1/s1
InChIKeyJKYUXOAXYYVHNS-BNEJOLLZSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.96
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-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one (CID 15236861) is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@H]1CCc2ccccc2C1=O.
What is the InChIKey of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one?
The InChIKey is JKYUXOAXYYVHNS-BNEJOLLZSA-N. The full InChI is InChI=1S/C21H31NO3Si/c1-13(25-26(5,6)21(2,3)4)17-18(22-20(17)24)16-12-11-14-9-7-8-10-15(14)19(16)23/h7-10,13,16-18H,11-12H2,1-6H3,(H,22,24)/t13-,16-,17-,18-/m1/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one?
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one has a molecular weight of 373.57 g/mol, XLogP of 3.96, 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-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one is sourced from PubChem (CID 15236861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).