trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate

C18H28O3Si — CID 59672163

IUPACtrans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@]1(O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C18H28O3Si/c1-17(2,3)22(5,6)21-18(14-10-8-7-9-11-14)13-12-15(18)16(19)20-4/h7-11,15H,12-13H2,1-6H3/t15-,18-/m0/s1
InChIKeyNZCVCPGGHFHNIN-YJBOKZPZSA-N
MW320.50 g/mol
LogP4.49
Rot. Bonds4

About trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate

trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate (PubChem CID 59672163) has the molecular formula C18H28O3Si and a molecular weight of 320.50 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate
PubChem CID59672163
Molecular FormulaC18H28O3Si
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Nametrans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@]1(O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C18H28O3Si/c1-17(2,3)22(5,6)21-18(14-10-8-7-9-11-14)13-12-15(18)16(19)20-4/h7-11,15H,12-13H2,1-6H3/t15-,18-/m0/s1
InChIKeyNZCVCPGGHFHNIN-YJBOKZPZSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.49
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 trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate (CID 59672163) is trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate is COC(=O)[C@@H]1CC[C@]1(O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate?
The InChIKey is NZCVCPGGHFHNIN-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H28O3Si/c1-17(2,3)22(5,6)21-18(14-10-8-7-9-11-14)13-12-15(18)16(19)20-4/h7-11,15H,12-13H2,1-6H3/t15-,18-/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate?
trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate has a molecular weight of 320.50 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate is sourced from PubChem (CID 59672163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).