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

C28H41NO3Si — CID 57282464

IUPAC(3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one
SMILESCC(COCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H41NO3Si/c1-21(19-31-20-24-16-12-9-13-17-24)25-26(22(2)32-33(6,7)28(3,4)5)29(27(25)30)18-23-14-10-8-11-15-23/h8-17,21-22,25-26H,18-20H2,1-7H3/t21?,22-,25+,26+/m1/s1
InChIKeyLBQYYCYQTLGNOI-IFOXPBEKSA-N
MW467.73 g/mol
LogP6.28
Rot. Bonds10

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

(3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one (PubChem CID 57282464) has the molecular formula C28H41NO3Si and a molecular weight of 467.73 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one
PubChem CID57282464
Molecular FormulaC28H41NO3Si
Molecular Weight467.73 g/mol
Exact Mass467.29
IUPAC Name(3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one
SMILESCC(COCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H41NO3Si/c1-21(19-31-20-24-16-12-9-13-17-24)25-26(22(2)32-33(6,7)28(3,4)5)29(27(25)30)18-23-14-10-8-11-15-23/h8-17,21-22,25-26H,18-20H2,1-7H3/t21?,22-,25+,26+/m1/s1
InChIKeyLBQYYCYQTLGNOI-IFOXPBEKSA-N
XLogP6.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.73
LogP ≤ 56.28
H-Bond Donors ≤ 50
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)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one (CID 57282464) is (3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one is CC(COCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one?
The InChIKey is LBQYYCYQTLGNOI-IFOXPBEKSA-N. The full InChI is InChI=1S/C28H41NO3Si/c1-21(19-31-20-24-16-12-9-13-17-24)25-26(22(2)32-33(6,7)28(3,4)5)29(27(25)30)18-23-14-10-8-11-15-23/h8-17,21-22,25-26H,18-20H2,1-7H3/t21?,22-,25+,26+/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one?
(3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one has a molecular weight of 467.73 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one is sourced from PubChem (CID 57282464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).