tert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate

C17H22O4 — CID 101493383

IUPACtert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@H](c2ccccc2)CC(=O)[C@]1(C)O
InChIInChI=1S/C17H22O4/c1-16(2,3)21-15(19)14-12(10-13(18)17(14,4)20)11-8-6-5-7-9-11/h5-9,12,14,20H,10H2,1-4H3/t12-,14+,17-/m0/s1
InChIKeyDLBSNGWUFGZUJD-QEORTHHSSA-N
MW290.36 g/mol
LogP2.45
Rot. Bonds2

About tert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate

tert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate (PubChem CID 101493383) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate
PubChem CID101493383
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nametert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@H](c2ccccc2)CC(=O)[C@]1(C)O
InChIInChI=1S/C17H22O4/c1-16(2,3)21-15(19)14-12(10-13(18)17(14,4)20)11-8-6-5-7-9-11/h5-9,12,14,20H,10H2,1-4H3/t12-,14+,17-/m0/s1
InChIKeyDLBSNGWUFGZUJD-QEORTHHSSA-N
XLogP2.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2S)-4-(hydroxymethyl)-3-oxo-2-phenylcyclopentane-1,1-dicarboxylate
CID 9548477
dimethyl (2R)-4-(hydroxymethyl)-3-oxo-2-phenylcyclopentane-1,1-dicarboxylate
CID 49859259
(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-phenylcyclopentan-1-one
CID 101493377
(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one
CID 101493379
dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3,4-diphenylcyclopentane-1,2-dicarboxylate
CID 102590745
Dimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate
CID 134900638
methyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate
CID 139043405
benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate
CID 139115738
(2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one
CID 139115740
ethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
CID 154714519
benzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate
CID 154715071
benzyl (1R,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate
CID 154715079

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate (CID 101493383) is tert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1[C@H](c2ccccc2)CC(=O)[C@]1(C)O.
What is the InChIKey of tert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate?
The InChIKey is DLBSNGWUFGZUJD-QEORTHHSSA-N. The full InChI is InChI=1S/C17H22O4/c1-16(2,3)21-15(19)14-12(10-13(18)17(14,4)20)11-8-6-5-7-9-11/h5-9,12,14,20H,10H2,1-4H3/t12-,14+,17-/m0/s1.
What are the key properties of tert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate?
tert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 101493383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).