tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate

C14H20O4 — CID 102285311

IUPACtert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
SMILESCC(=O)/C=C\[C@@]1(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C14H20O4/c1-10(15)7-9-14(8-5-6-11(14)16)12(17)18-13(2,3)4/h7,9H,5-6,8H2,1-4H3/b9-7-/t14-/m0/s1
InChIKeyHJSIYIDHRSJOOY-LEJCZOIISA-N
MW252.31 g/mol
LogP2.21
Rot. Bonds3

About tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate

tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate (PubChem CID 102285311) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
PubChem CID102285311
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nametert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
SMILESCC(=O)/C=C\[C@@]1(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C14H20O4/c1-10(15)7-9-14(8-5-6-11(14)16)12(17)18-13(2,3)4/h7,9H,5-6,8H2,1-4H3/b9-7-/t14-/m0/s1
InChIKeyHJSIYIDHRSJOOY-LEJCZOIISA-N
XLogP2.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(E)-oct-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 11064911
methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10564832
ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
CID 15852445
methyl (1R)-1-[(E)-oct-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 100929059
tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 101417121
tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 101417123
Dimethyl 4-methylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102137537
tert-butyl (1S)-2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
CID 102285310
tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 134830844
tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 134840496
Ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 135029172
Methyl 1-oct-1-enyl-2-oxocyclopentane-1-carboxylate
CID 54428486

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate (CID 102285311) is tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate is CC(=O)/C=C\[C@@]1(C(=O)OC(C)(C)C)CCCC1=O.
What is the InChIKey of tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate?
The InChIKey is HJSIYIDHRSJOOY-LEJCZOIISA-N. The full InChI is InChI=1S/C14H20O4/c1-10(15)7-9-14(8-5-6-11(14)16)12(17)18-13(2,3)4/h7,9H,5-6,8H2,1-4H3/b9-7-/t14-/m0/s1.
What are the key properties of tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate?
tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 102285311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).