tert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate

C17H22O3 — CID 11129503

IUPACtert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(Cc2ccccc2)CCCC1=O
InChIInChI=1S/C17H22O3/c1-16(2,3)20-15(19)17(11-7-10-14(17)18)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3/t17-/m1/s1
InChIKeyLOQUDDROEFZORK-QGZVFWFLSA-N
MW274.36 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate

tert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate (PubChem CID 11129503) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is tert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate
PubChem CID11129503
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nametert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(Cc2ccccc2)CCCC1=O
InChIInChI=1S/C17H22O3/c1-16(2,3)20-15(19)17(11-7-10-14(17)18)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3/t17-/m1/s1
InChIKeyLOQUDDROEFZORK-QGZVFWFLSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate (CID 11129503) is tert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate is CC(C)(C)OC(=O)[C@@]1(Cc2ccccc2)CCCC1=O.
What is the InChIKey of tert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is LOQUDDROEFZORK-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22O3/c1-16(2,3)20-15(19)17(11-7-10-14(17)18)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3/t17-/m1/s1.
What are the key properties of tert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate?
tert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 11129503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).