ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(1R,3R)-3-fluorocyclopentyl]propanoate

C19H25FO4S — CID 70951661

IUPACethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(1R,3R)-3-fluorocyclopentyl]propanoate
SMILESCCOC(=O)C(C[C@H]1CC[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C19H25FO4S/c1-2-24-19(21)18(12-13-3-6-15(20)11-13)14-4-7-16(8-5-14)25(22,23)17-9-10-17/h4-5,7-8,13,15,17-18H,2-3,6,9-12H2,1H3/t13-,15+,18?/m0/s1
InChIKeyNRNYYZCHUOUICH-POXCNRTASA-N
MW368.47 g/mol
LogP3.80
Rot. Bonds7

About ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(1R,3R)-3-fluorocyclopentyl]propanoate

ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(1R,3R)-3-fluorocyclopentyl]propanoate (PubChem CID 70951661) has the molecular formula C19H25FO4S and a molecular weight of 368.47 g/mol. Its IUPAC name is ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(1R,3R)-3-fluorocyclopentyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(1R,3R)-3-fluorocyclopentyl]propanoate
PubChem CID70951661
Molecular FormulaC19H25FO4S
Molecular Weight368.47 g/mol
Exact Mass368.15
IUPAC Nameethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(1R,3R)-3-fluorocyclopentyl]propanoate
SMILESCCOC(=O)C(C[C@H]1CC[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C19H25FO4S/c1-2-24-19(21)18(12-13-3-6-15(20)11-13)14-4-7-16(8-5-14)25(22,23)17-9-10-17/h4-5,7-8,13,15,17-18H,2-3,6,9-12H2,1H3/t13-,15+,18?/m0/s1
InChIKeyNRNYYZCHUOUICH-POXCNRTASA-N
XLogP3.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.80
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-[(1R,3R)-3-fluorocyclopentyl]propanoate?
The IUPAC name of ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(1R,3R)-3-fluorocyclopentyl]propanoate (CID 70951661) is ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(1R,3R)-3-fluorocyclopentyl]propanoate.
What is the SMILES notation for ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(1R,3R)-3-fluorocyclopentyl]propanoate?
The canonical SMILES for ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(1R,3R)-3-fluorocyclopentyl]propanoate is CCOC(=O)C(C[C@H]1CC[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(1R,3R)-3-fluorocyclopentyl]propanoate?
The InChIKey is NRNYYZCHUOUICH-POXCNRTASA-N. The full InChI is InChI=1S/C19H25FO4S/c1-2-24-19(21)18(12-13-3-6-15(20)11-13)14-4-7-16(8-5-14)25(22,23)17-9-10-17/h4-5,7-8,13,15,17-18H,2-3,6,9-12H2,1H3/t13-,15+,18?/m0/s1.
What are the key properties of ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(1R,3R)-3-fluorocyclopentyl]propanoate?
ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(1R,3R)-3-fluorocyclopentyl]propanoate has a molecular weight of 368.47 g/mol, XLogP of 3.80, 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-[(1R,3R)-3-fluorocyclopentyl]propanoate is sourced from PubChem (CID 70951661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).