[(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol

C13H18FNO4S — CID 128977197

IUPAC[(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol
SMILESCOc1cccc(CS(=O)(=O)N2C[C@@H](F)C[C@H]2CO)c1
InChIInChI=1S/C13H18FNO4S/c1-19-13-4-2-3-10(5-13)9-20(17,18)15-7-11(14)6-12(15)8-16/h2-5,11-12,16H,6-9H2,1H3/t11-,12-/m0/s1
InChIKeyNUVGKEASFHVBKA-RYUDHWBXSA-N
MW303.35 g/mol
LogP0.93
Rot. Bonds5

About [(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol

[(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol (PubChem CID 128977197) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol
PubChem CID128977197
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name[(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol
SMILESCOc1cccc(CS(=O)(=O)N2C[C@@H](F)C[C@H]2CO)c1
InChIInChI=1S/C13H18FNO4S/c1-19-13-4-2-3-10(5-13)9-20(17,18)15-7-11(14)6-12(15)8-16/h2-5,11-12,16H,6-9H2,1H3/t11-,12-/m0/s1
InChIKeyNUVGKEASFHVBKA-RYUDHWBXSA-N
XLogP0.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol (CID 128977197) is [(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol is COc1cccc(CS(=O)(=O)N2C[C@@H](F)C[C@H]2CO)c1.
What is the InChIKey of [(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol?
The InChIKey is NUVGKEASFHVBKA-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-19-13-4-2-3-10(5-13)9-20(17,18)15-7-11(14)6-12(15)8-16/h2-5,11-12,16H,6-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol?
[(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol has a molecular weight of 303.35 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-1-[(3-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 128977197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).