(3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol

C16H22FNO4S — CID 100687856

IUPAC(3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol
SMILESCc1cc(F)cc(S(=O)(=O)N2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)c1
InChIInChI=1S/C16H22FNO4S/c1-11-7-12(17)9-13(8-11)23(20,21)18-5-2-3-15(18)14-10-22-6-4-16(14)19/h7-9,14-16,19H,2-6,10H2,1H3/t14-,15+,16-/m0/s1
InChIKeyLWMUUKJMKLQABR-XHSDSOJGSA-N
MW343.42 g/mol
LogP1.68
Rot. Bonds3

About (3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol

(3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol (PubChem CID 100687856) has the molecular formula C16H22FNO4S and a molecular weight of 343.42 g/mol. Its IUPAC name is (3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol
PubChem CID100687856
Molecular FormulaC16H22FNO4S
Molecular Weight343.42 g/mol
Exact Mass343.13
IUPAC Name(3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol
SMILESCc1cc(F)cc(S(=O)(=O)N2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)c1
InChIInChI=1S/C16H22FNO4S/c1-11-7-12(17)9-13(8-11)23(20,21)18-5-2-3-15(18)14-10-22-6-4-16(14)19/h7-9,14-16,19H,2-6,10H2,1H3/t14-,15+,16-/m0/s1
InChIKeyLWMUUKJMKLQABR-XHSDSOJGSA-N
XLogP1.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol?
The IUPAC name of (3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol (CID 100687856) is (3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol.
What is the SMILES notation for (3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol?
The canonical SMILES for (3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol is Cc1cc(F)cc(S(=O)(=O)N2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)c1.
What is the InChIKey of (3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol?
The InChIKey is LWMUUKJMKLQABR-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H22FNO4S/c1-11-7-12(17)9-13(8-11)23(20,21)18-5-2-3-15(18)14-10-22-6-4-16(14)19/h7-9,14-16,19H,2-6,10H2,1H3/t14-,15+,16-/m0/s1.
What are the key properties of (3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol?
(3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol has a molecular weight of 343.42 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol is sourced from PubChem (CID 100687856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).