S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate

C20H24FNO3S — CID 87662099

IUPACS-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)S[C@@H]1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C\CO
InChIInChI=1S/C20H24FNO3S/c1-13(24)26-18-8-10-22(12-15(18)9-11-23)19(20(25)14-6-7-14)16-4-2-3-5-17(16)21/h2-5,9,14,18-19,23H,6-8,10-12H2,1H3/b15-9+/t18-,19?/m1/s1
InChIKeyUMAZOVHIJALKRO-JQCCVBTOSA-N
MW377.48 g/mol
LogP3.12
Rot. Bonds6

About S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate

S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate (PubChem CID 87662099) has the molecular formula C20H24FNO3S and a molecular weight of 377.48 g/mol. Its IUPAC name is S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
PubChem CID87662099
Molecular FormulaC20H24FNO3S
Molecular Weight377.48 g/mol
Exact Mass377.15
IUPAC NameS-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)S[C@@H]1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C\CO
InChIInChI=1S/C20H24FNO3S/c1-13(24)26-18-8-10-22(12-15(18)9-11-23)19(20(25)14-6-7-14)16-4-2-3-5-17(16)21/h2-5,9,14,18-19,23H,6-8,10-12H2,1H3/b15-9+/t18-,19?/m1/s1
InChIKeyUMAZOVHIJALKRO-JQCCVBTOSA-N
XLogP3.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate?
The IUPAC name of S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate (CID 87662099) is S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate is CC(=O)S[C@@H]1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C\CO.
What is the InChIKey of S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate?
The InChIKey is UMAZOVHIJALKRO-JQCCVBTOSA-N. The full InChI is InChI=1S/C20H24FNO3S/c1-13(24)26-18-8-10-22(12-15(18)9-11-23)19(20(25)14-6-7-14)16-4-2-3-5-17(16)21/h2-5,9,14,18-19,23H,6-8,10-12H2,1H3/b15-9+/t18-,19?/m1/s1.
What are the key properties of S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate?
S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate has a molecular weight of 377.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 87662099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).