ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate

C18H22FNO2S — CID 10860640

IUPACethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CN([C@@H](C)c3ccccc3)C(=S)[C@@H]2F)CC1
InChIInChI=1S/C18H22FNO2S/c1-3-22-17(21)18(9-10-18)14-11-20(16(23)15(14)19)12(2)13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3/t12-,14-,15+/m0/s1
InChIKeyIFRSAHDCDZEWLJ-AEGPPILISA-N
MW335.44 g/mol
LogP3.69
Rot. Bonds5

About ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate

ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate (PubChem CID 10860640) has the molecular formula C18H22FNO2S and a molecular weight of 335.44 g/mol. Its IUPAC name is ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate
PubChem CID10860640
Molecular FormulaC18H22FNO2S
Molecular Weight335.44 g/mol
Exact Mass335.14
IUPAC Nameethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CN([C@@H](C)c3ccccc3)C(=S)[C@@H]2F)CC1
InChIInChI=1S/C18H22FNO2S/c1-3-22-17(21)18(9-10-18)14-11-20(16(23)15(14)19)12(2)13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3/t12-,14-,15+/m0/s1
InChIKeyIFRSAHDCDZEWLJ-AEGPPILISA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate (CID 10860640) is ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate is CCOC(=O)C1([C@H]2CN([C@@H](C)c3ccccc3)C(=S)[C@@H]2F)CC1.
What is the InChIKey of ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate?
The InChIKey is IFRSAHDCDZEWLJ-AEGPPILISA-N. The full InChI is InChI=1S/C18H22FNO2S/c1-3-22-17(21)18(9-10-18)14-11-20(16(23)15(14)19)12(2)13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3/t12-,14-,15+/m0/s1.
What are the key properties of ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate?
ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate has a molecular weight of 335.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]-5-sulfanylidenepyrrolidin-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 10860640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).