benzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate

C23H29NO4Si — CID 10364322

IUPACbenzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(=O)N(C(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C23H29NO4Si/c1-23(2,3)29(4,5)28-20-19(18-14-10-7-11-15-18)24(21(20)25)22(26)27-16-17-12-8-6-9-13-17/h6-15,19-20H,16H2,1-5H3/t19-,20+/m0/s1
InChIKeyNQBFAIXQDJCHJN-VQTJNVASSA-N
MW411.57 g/mol
LogP5.30
Rot. Bonds5

About benzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate

benzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate (PubChem CID 10364322) has the molecular formula C23H29NO4Si and a molecular weight of 411.57 g/mol. Its IUPAC name is benzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate
PubChem CID10364322
Molecular FormulaC23H29NO4Si
Molecular Weight411.57 g/mol
Exact Mass411.19
IUPAC Namebenzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(=O)N(C(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C23H29NO4Si/c1-23(2,3)29(4,5)28-20-19(18-14-10-7-11-15-18)24(21(20)25)22(26)27-16-17-12-8-6-9-13-17/h6-15,19-20H,16H2,1-5H3/t19-,20+/m0/s1
InChIKeyNQBFAIXQDJCHJN-VQTJNVASSA-N
XLogP5.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 benzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate?
The IUPAC name of benzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate (CID 10364322) is benzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@H]1C(=O)N(C(=O)OCc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of benzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate?
The InChIKey is NQBFAIXQDJCHJN-VQTJNVASSA-N. The full InChI is InChI=1S/C23H29NO4Si/c1-23(2,3)29(4,5)28-20-19(18-14-10-7-11-15-18)24(21(20)25)22(26)27-16-17-12-8-6-9-13-17/h6-15,19-20H,16H2,1-5H3/t19-,20+/m0/s1.
What are the key properties of benzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate?
benzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate has a molecular weight of 411.57 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylazetidine-1-carboxylate is sourced from PubChem (CID 10364322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).