cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate

C20H23FO6 — CID 166444250

IUPACcis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)[C@@H]1[C@](O)(/C=C/c1cccc(F)c1)C(=O)OC(C)C
InChIInChI=1S/C20H23FO6/c1-4-26-18(23)15-11-16(22)17(15)20(25,19(24)27-12(2)3)9-8-13-6-5-7-14(21)10-13/h5-10,12,15,17,25H,4,11H2,1-3H3/b9-8+/t15-,17+,20+/m0/s1
InChIKeyWAVWTUKXOAAHAH-YEHOWSQLSA-N
MW378.40 g/mol
LogP2.29
Rot. Bonds7

About cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate

cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate (PubChem CID 166444250) has the molecular formula C20H23FO6 and a molecular weight of 378.40 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate
PubChem CID166444250
Molecular FormulaC20H23FO6
Molecular Weight378.40 g/mol
Exact Mass378.15
IUPAC Namecis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)[C@@H]1[C@](O)(/C=C/c1cccc(F)c1)C(=O)OC(C)C
InChIInChI=1S/C20H23FO6/c1-4-26-18(23)15-11-16(22)17(15)20(25,19(24)27-12(2)3)9-8-13-6-5-7-14(21)10-13/h5-10,12,15,17,25H,4,11H2,1-3H3/b9-8+/t15-,17+,20+/m0/s1
InChIKeyWAVWTUKXOAAHAH-YEHOWSQLSA-N
XLogP2.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate with MolForge

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Related Compounds

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diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 166438897
cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate
CID 166444245
cis-ethyl (1S,2S)-2-[(E,2R)-4-(2-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate
CID 166444249
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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate (CID 166444250) is cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate is CCOC(=O)[C@H]1CC(=O)[C@@H]1[C@](O)(/C=C/c1cccc(F)c1)C(=O)OC(C)C.
What is the InChIKey of cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate?
The InChIKey is WAVWTUKXOAAHAH-YEHOWSQLSA-N. The full InChI is InChI=1S/C20H23FO6/c1-4-26-18(23)15-11-16(22)17(15)20(25,19(24)27-12(2)3)9-8-13-6-5-7-14(21)10-13/h5-10,12,15,17,25H,4,11H2,1-3H3/b9-8+/t15-,17+,20+/m0/s1.
What are the key properties of cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate?
cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate has a molecular weight of 378.40 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate is sourced from PubChem (CID 166444250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).