tert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate

C20H21F3O4 — CID 11989486

IUPACtert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(/C=C\C(=O)c2ccc(C(F)(F)F)cc2)CCCC1=O
InChIInChI=1S/C20H21F3O4/c1-18(2,3)27-17(26)19(11-4-5-16(19)25)12-10-15(24)13-6-8-14(9-7-13)20(21,22)23/h6-10,12H,4-5,11H2,1-3H3/b12-10-/t19-/m0/s1
InChIKeyPVASPZRJORDYOG-XASXRRJKSA-N
MW382.38 g/mol
LogP4.53
Rot. Bonds4

About tert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate

tert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate (PubChem CID 11989486) has the molecular formula C20H21F3O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is tert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate
PubChem CID11989486
Molecular FormulaC20H21F3O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Nametert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(/C=C\C(=O)c2ccc(C(F)(F)F)cc2)CCCC1=O
InChIInChI=1S/C20H21F3O4/c1-18(2,3)27-17(26)19(11-4-5-16(19)25)12-10-15(24)13-6-8-14(9-7-13)20(21,22)23/h6-10,12H,4-5,11H2,1-3H3/b12-10-/t19-/m0/s1
InChIKeyPVASPZRJORDYOG-XASXRRJKSA-N
XLogP4.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.53
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 4-dodecylbenzoylacetate
CID 4437317
tert-Butyl 3-oxo-3-phenylpropanoate
CID 179643
Ethyl 2,2-difluoro-3-oxo-3-phenylpropanoate
CID 4164642
Diethyl terephthaloyldiacetetate
CID 66741
2,2-Dimethyl-5-(4-(trifluoromethyl)benzoyl)-1,3-dioxane-4,6-dione
CID 70925427
Ethyl 3-oxo-3-phenyl-2-(trifluoromethyl)propanoate
CID 15001700
Methyl 3-(4-hexylphenyl)-3-oxopropanoate
CID 12361455
Methyl 3-(4-decylphenyl)-3-oxopropanoate
CID 12361456
tert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate
CID 101344662
Methyl 4-(trifluoromethyl)benzoylacetate
CID 735882
Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757310
Methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate (CID 11989486) is tert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate is CC(C)(C)OC(=O)[C@]1(/C=C\C(=O)c2ccc(C(F)(F)F)cc2)CCCC1=O.
What is the InChIKey of tert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate?
The InChIKey is PVASPZRJORDYOG-XASXRRJKSA-N. The full InChI is InChI=1S/C20H21F3O4/c1-18(2,3)27-17(26)19(11-4-5-16(19)25)12-10-15(24)13-6-8-14(9-7-13)20(21,22)23/h6-10,12H,4-5,11H2,1-3H3/b12-10-/t19-/m0/s1.
What are the key properties of tert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate?
tert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate has a molecular weight of 382.38 g/mol, XLogP of 4.53, 4 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-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 11989486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).