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

C27H39NO3Si — CID 57087922

IUPAC(3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-phenylmethoxyethyl)azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@H](CCOCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H39NO3Si/c1-21(31-32(5,6)27(2,3)4)25-24(17-18-30-20-23-15-11-8-12-16-23)26(29)28(25)19-22-13-9-7-10-14-22/h7-16,21,24-25H,17-20H2,1-6H3/t21-,24+,25+/m1/s1
InChIKeyGCISTTGHDPMDIE-ZODMCCGTSA-N
MW453.70 g/mol
LogP6.03
Rot. Bonds10

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

(3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-phenylmethoxyethyl)azetidin-2-one (PubChem CID 57087922) has the molecular formula C27H39NO3Si and a molecular weight of 453.70 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-phenylmethoxyethyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-phenylmethoxyethyl)azetidin-2-one
PubChem CID57087922
Molecular FormulaC27H39NO3Si
Molecular Weight453.70 g/mol
Exact Mass453.27
IUPAC Name(3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-phenylmethoxyethyl)azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@H](CCOCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H39NO3Si/c1-21(31-32(5,6)27(2,3)4)25-24(17-18-30-20-23-15-11-8-12-16-23)26(29)28(25)19-22-13-9-7-10-14-22/h7-16,21,24-25H,17-20H2,1-6H3/t21-,24+,25+/m1/s1
InChIKeyGCISTTGHDPMDIE-ZODMCCGTSA-N
XLogP6.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.70
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-phenylmethoxyethyl)azetidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-phenylmethoxyethyl)azetidin-2-one (CID 57087922) is (3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-phenylmethoxyethyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-phenylmethoxyethyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-phenylmethoxyethyl)azetidin-2-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@H](CCOCc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-phenylmethoxyethyl)azetidin-2-one?
The InChIKey is GCISTTGHDPMDIE-ZODMCCGTSA-N. The full InChI is InChI=1S/C27H39NO3Si/c1-21(31-32(5,6)27(2,3)4)25-24(17-18-30-20-23-15-11-8-12-16-23)26(29)28(25)19-22-13-9-7-10-14-22/h7-16,21,24-25H,17-20H2,1-6H3/t21-,24+,25+/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-phenylmethoxyethyl)azetidin-2-one?
(3S,4R)-1-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-phenylmethoxyethyl)azetidin-2-one has a molecular weight of 453.70 g/mol, XLogP of 6.03, 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-(2-phenylmethoxyethyl)azetidin-2-one is sourced from PubChem (CID 57087922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).