ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate

C19H24F2O4S — CID 59285460

IUPACethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate
SMILESCCOC(=O)C(CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C19H24F2O4S/c1-2-25-19(22)16(9-12-10-17(20)18(21)11-12)13-3-5-14(6-4-13)26(23,24)15-7-8-15/h3-6,12,15-18H,2,7-11H2,1H3/t12?,16?,17-,18+
InChIKeyJYNRFXFRQKPHFI-UANGJCRASA-N
MW386.46 g/mol
LogP3.75
Rot. Bonds7

About ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate

ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate (PubChem CID 59285460) has the molecular formula C19H24F2O4S and a molecular weight of 386.46 g/mol. Its IUPAC name is ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate
PubChem CID59285460
Molecular FormulaC19H24F2O4S
Molecular Weight386.46 g/mol
Exact Mass386.14
IUPAC Nameethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate
SMILESCCOC(=O)C(CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C19H24F2O4S/c1-2-25-19(22)16(9-12-10-17(20)18(21)11-12)13-3-5-14(6-4-13)26(23,24)15-7-8-15/h3-6,12,15-18H,2,7-11H2,1H3/t12?,16?,17-,18+
InChIKeyJYNRFXFRQKPHFI-UANGJCRASA-N
XLogP3.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate?
The IUPAC name of ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate (CID 59285460) is ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate.
What is the SMILES notation for ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate?
The canonical SMILES for ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate is CCOC(=O)C(CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate?
The InChIKey is JYNRFXFRQKPHFI-UANGJCRASA-N. The full InChI is InChI=1S/C19H24F2O4S/c1-2-25-19(22)16(9-12-10-17(20)18(21)11-12)13-3-5-14(6-4-13)26(23,24)15-7-8-15/h3-6,12,15-18H,2,7-11H2,1H3/t12?,16?,17-,18+.
What are the key properties of ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate?
ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate has a molecular weight of 386.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate is sourced from PubChem (CID 59285460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).