1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone

C15H21F4N3O2 — CID 58542455

IUPAC1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
SMILESCC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C15H21F4N3O2/c1-2-10-7-22(13(24)15(17,18)19)14(3-4-14)8-21(10)12(23)11-5-9(16)6-20-11/h9-11,20H,2-8H2,1H3/t9-,10+,11+/m1/s1
InChIKeyXVMRGSBIHMAMAD-VWYCJHECSA-N
MW351.34 g/mol
LogP1.23
Rot. Bonds2

About 1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone

1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone (PubChem CID 58542455) has the molecular formula C15H21F4N3O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is 1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
PubChem CID58542455
Molecular FormulaC15H21F4N3O2
Molecular Weight351.34 g/mol
Exact Mass351.16
IUPAC Name1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
SMILESCC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C15H21F4N3O2/c1-2-10-7-22(13(24)15(17,18)19)14(3-4-14)8-21(10)12(23)11-5-9(16)6-20-11/h9-11,20H,2-8H2,1H3/t9-,10+,11+/m1/s1
InChIKeyXVMRGSBIHMAMAD-VWYCJHECSA-N
XLogP1.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone (CID 58542455) is 1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone is CC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is XVMRGSBIHMAMAD-VWYCJHECSA-N. The full InChI is InChI=1S/C15H21F4N3O2/c1-2-10-7-22(13(24)15(17,18)19)14(3-4-14)8-21(10)12(23)11-5-9(16)6-20-11/h9-11,20H,2-8H2,1H3/t9-,10+,11+/m1/s1.
What are the key properties of 1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?
1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 351.34 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58542455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).