[(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone

C22H25FN2O5S — CID 110196840

IUPAC[(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)Cc1ccccc1F)N1CCOCC1
InChIInChI=1S/C22H25FN2O5S/c23-20-9-5-4-6-17(20)16-31(27,28)25-15-19(30-18-7-2-1-3-8-18)14-21(25)22(26)24-10-12-29-13-11-24/h1-9,19,21H,10-16H2/t19-,21+/m0/s1
InChIKeyHJVSBAWQHFQFCH-PZJWPPBQSA-N
MW448.52 g/mol
LogP2.04
Rot. Bonds6

About [(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 110196840) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is [(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID110196840
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name[(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)Cc1ccccc1F)N1CCOCC1
InChIInChI=1S/C22H25FN2O5S/c23-20-9-5-4-6-17(20)16-31(27,28)25-15-19(30-18-7-2-1-3-8-18)14-21(25)22(26)24-10-12-29-13-11-24/h1-9,19,21H,10-16H2/t19-,21+/m0/s1
InChIKeyHJVSBAWQHFQFCH-PZJWPPBQSA-N
XLogP2.04
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 110196840) is [(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone is O=C([C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)Cc1ccccc1F)N1CCOCC1.
What is the InChIKey of [(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is HJVSBAWQHFQFCH-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c23-20-9-5-4-6-17(20)16-31(27,28)25-15-19(30-18-7-2-1-3-8-18)14-21(25)22(26)24-10-12-29-13-11-24/h1-9,19,21H,10-16H2/t19-,21+/m0/s1.
What are the key properties of [(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 448.52 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 110196840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).