(3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

C15H17ClFN3O4S — CID 129325841

IUPAC(3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCCc1noc([C@@]2(O)CCN(S(=O)(=O)Cc3cc(Cl)ccc3F)C2)n1
InChIInChI=1S/C15H17ClFN3O4S/c1-2-13-18-14(24-19-13)15(21)5-6-20(9-15)25(22,23)8-10-7-11(16)3-4-12(10)17/h3-4,7,21H,2,5-6,8-9H2,1H3/t15-/m1/s1
InChIKeyCWKLUNOBFHXOSB-OAHLLOKOSA-N
MW389.84 g/mol
LogP1.85
Rot. Bonds5

About (3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

(3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (PubChem CID 129325841) has the molecular formula C15H17ClFN3O4S and a molecular weight of 389.84 g/mol. Its IUPAC name is (3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
PubChem CID129325841
Molecular FormulaC15H17ClFN3O4S
Molecular Weight389.84 g/mol
Exact Mass389.06
IUPAC Name(3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCCc1noc([C@@]2(O)CCN(S(=O)(=O)Cc3cc(Cl)ccc3F)C2)n1
InChIInChI=1S/C15H17ClFN3O4S/c1-2-13-18-14(24-19-13)15(21)5-6-20(9-15)25(22,23)8-10-7-11(16)3-4-12(10)17/h3-4,7,21H,2,5-6,8-9H2,1H3/t15-/m1/s1
InChIKeyCWKLUNOBFHXOSB-OAHLLOKOSA-N
XLogP1.85
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 129327125
(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol
CID 129326464
(3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129326671
(3S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129325378
(3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol
CID 129327001
4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 129325917
6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 129003119
(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol
CID 129472857
(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol
CID 129327157
2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid
CID 167943174
(5-chloro-2-fluorophenyl)methanesulfonyl chloride
CID 53401491
[1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777581

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CID 129325841) is (3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is CCc1noc([C@@]2(O)CCN(S(=O)(=O)Cc3cc(Cl)ccc3F)C2)n1.
What is the InChIKey of (3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The InChIKey is CWKLUNOBFHXOSB-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H17ClFN3O4S/c1-2-13-18-14(24-19-13)15(21)5-6-20(9-15)25(22,23)8-10-7-11(16)3-4-12(10)17/h3-4,7,21H,2,5-6,8-9H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
(3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol has a molecular weight of 389.84 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129325841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).