ethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate

C16H17FO4 — CID 177429659

IUPACethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)C[C@H](c2ccc(F)cc2)[C@H]1C=O
InChIInChI=1S/C16H17FO4/c1-2-21-16(20)8-13-14(9-18)12(7-15(13)19)10-3-5-11(17)6-4-10/h3-6,9,12-14H,2,7-8H2,1H3/t12-,13+,14-/m1/s1
InChIKeyISCSFZMEFPLUBW-HZSPNIEDSA-N
MW292.31 g/mol
LogP2.27
Rot. Bonds5

About ethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate

ethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate (PubChem CID 177429659) has the molecular formula C16H17FO4 and a molecular weight of 292.31 g/mol. Its IUPAC name is ethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate
PubChem CID177429659
Molecular FormulaC16H17FO4
Molecular Weight292.31 g/mol
Exact Mass292.11
IUPAC Nameethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)C[C@H](c2ccc(F)cc2)[C@H]1C=O
InChIInChI=1S/C16H17FO4/c1-2-21-16(20)8-13-14(9-18)12(7-15(13)19)10-3-5-11(17)6-4-10/h3-6,9,12-14H,2,7-8H2,1H3/t12-,13+,14-/m1/s1
InChIKeyISCSFZMEFPLUBW-HZSPNIEDSA-N
XLogP2.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate
CID 12033610
Methyl 3-(4-fluorophenyl)-2-(1-oxoethyl)-5-oxohexanoate
CID 14460132
Methyl 2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate
CID 18404447
diethyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 71812864
diethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate
CID 101476936
Dipropan-2-yl 2-(acetyloxymethyl)-4-(4-fluorophenyl)cyclopentane-1,1-dicarboxylate
CID 101524356
dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate
CID 102086148
ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 102297676
methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-2-(4-fluorophenyl)-3-formylcyclopentane-1-carboxylate
CID 132539787
Propan-2-yl 2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate
CID 135070176
(3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal
CID 162403737
cis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate
CID 164672096

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate (CID 177429659) is ethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate is CCOC(=O)C[C@@H]1C(=O)C[C@H](c2ccc(F)cc2)[C@H]1C=O.
What is the InChIKey of ethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate?
The InChIKey is ISCSFZMEFPLUBW-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H17FO4/c1-2-21-16(20)8-13-14(9-18)12(7-15(13)19)10-3-5-11(17)6-4-10/h3-6,9,12-14H,2,7-8H2,1H3/t12-,13+,14-/m1/s1.
What are the key properties of ethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate?
ethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate has a molecular weight of 292.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate is sourced from PubChem (CID 177429659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).