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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Related Compounds

Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
trans-Dihydrorofecoxib
CID 44323766
2-[4-(Cyclopentylthio)-2-fluoro-phenyl]propionic acid
CID 60155356
2-(4-Cyclopropylmethanesulfonylphenyl)acetic acid
CID 43560569
2-(4-Methanesulfonylphenyl)propanoic acid
CID 61238468
4-(4-methylsulfonylphenyl)-3-phenyl-3H-furan-2-one
CID 69758595
3-(3-Fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
CID 9975893
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid
CID 58328420
ethyl (E)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate
CID 58328497
Ethyl 2,2-difluoro-2-(3-(methylsulfonyl)phenyl)acetate
CID 118647248

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).