2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone

C17H18FN3O2S — CID 129355253

IUPAC2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CC[C@@H](Oc2ncc(F)cn2)C1
InChIInChI=1S/C17H18FN3O2S/c18-14-8-19-17(20-9-14)23-15-6-7-21(10-15)16(22)12-24-11-13-4-2-1-3-5-13/h1-5,8-9,15H,6-7,10-12H2/t15-/m1/s1
InChIKeyGCSXXASTMIZXBU-OAHLLOKOSA-N
MW347.41 g/mol
LogP2.53
Rot. Bonds6

About 2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone

2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone (PubChem CID 129355253) has the molecular formula C17H18FN3O2S and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
PubChem CID129355253
Molecular FormulaC17H18FN3O2S
Molecular Weight347.41 g/mol
Exact Mass347.11
IUPAC Name2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CC[C@@H](Oc2ncc(F)cn2)C1
InChIInChI=1S/C17H18FN3O2S/c18-14-8-19-17(20-9-14)23-15-6-7-21(10-15)16(22)12-24-11-13-4-2-1-3-5-13/h1-5,8-9,15H,6-7,10-12H2/t15-/m1/s1
InChIKeyGCSXXASTMIZXBU-OAHLLOKOSA-N
XLogP2.53
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate
CID 121017645
1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-phenylethanone
CID 139023328
2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 90637393
2-(benzimidazol-1-yl)-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 129355815
2-ethoxy-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 129354368
2-benzylsulfanyl-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255775
3-[2-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 119100380
2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 121017622
1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 121017797
cyclobutyl-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
CID 129491136
[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 129491148
2-cyclopropyl-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
CID 122258510

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone (CID 129355253) is 2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CC[C@@H](Oc2ncc(F)cn2)C1.
What is the InChIKey of 2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone?
The InChIKey is GCSXXASTMIZXBU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c18-14-8-19-17(20-9-14)23-15-6-7-21(10-15)16(22)12-24-11-13-4-2-1-3-5-13/h1-5,8-9,15H,6-7,10-12H2/t15-/m1/s1.
What are the key properties of 2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone?
2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone has a molecular weight of 347.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129355253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).