trans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate

C15H23BrO3Si — CID 15371715

IUPACtrans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(CBr)C(=O)CC[C@H]1CCC#C[Si](C)(C)C
InChIInChI=1S/C15H23BrO3Si/c1-19-14(18)15(11-16)12(8-9-13(15)17)7-5-6-10-20(2,3)4/h12H,5,7-9,11H2,1-4H3/t12-,15-/m1/s1
InChIKeyMXZFBSRPPCHLPM-IUODEOHRSA-N
MW359.34 g/mol
LogP3.18
Rot. Bonds4

About trans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate

trans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate (PubChem CID 15371715) has the molecular formula C15H23BrO3Si and a molecular weight of 359.34 g/mol. Its IUPAC name is trans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate
PubChem CID15371715
Molecular FormulaC15H23BrO3Si
Molecular Weight359.34 g/mol
Exact Mass358.06
IUPAC Nametrans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(CBr)C(=O)CC[C@H]1CCC#C[Si](C)(C)C
InChIInChI=1S/C15H23BrO3Si/c1-19-14(18)15(11-16)12(8-9-13(15)17)7-5-6-10-20(2,3)4/h12H,5,7-9,11H2,1-4H3/t12-,15-/m1/s1
InChIKeyMXZFBSRPPCHLPM-IUODEOHRSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate (CID 15371715) is trans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate is COC(=O)[C@@]1(CBr)C(=O)CC[C@H]1CCC#C[Si](C)(C)C.
What is the InChIKey of trans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate?
The InChIKey is MXZFBSRPPCHLPM-IUODEOHRSA-N. The full InChI is InChI=1S/C15H23BrO3Si/c1-19-14(18)15(11-16)12(8-9-13(15)17)7-5-6-10-20(2,3)4/h12H,5,7-9,11H2,1-4H3/t12-,15-/m1/s1.
What are the key properties of trans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate?
trans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate has a molecular weight of 359.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,5R)-1-(bromomethyl)-2-oxo-5-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 15371715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).