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

C15H22F3N3O2 — CID 87252695

IUPAC1-[(6R)-6-ethyl-7-[(2S)-pyrrolidine-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]1CCCN1
InChIInChI=1S/C15H22F3N3O2/c1-2-10-8-21(13(23)15(16,17)18)14(5-6-14)9-20(10)12(22)11-4-3-7-19-11/h10-11,19H,2-9H2,1H3/t10-,11+/m1/s1
InChIKeyUKWADDVMIOFGLO-MNOVXSKESA-N
MW333.35 g/mol
LogP1.28
Rot. Bonds2

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

1-[(6R)-6-ethyl-7-[(2S)-pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone (PubChem CID 87252695) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 1-[(6R)-6-ethyl-7-[(2S)-pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(6R)-6-ethyl-7-[(2S)-pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
PubChem CID87252695
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name1-[(6R)-6-ethyl-7-[(2S)-pyrrolidine-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]1CCCN1
InChIInChI=1S/C15H22F3N3O2/c1-2-10-8-21(13(23)15(16,17)18)14(5-6-14)9-20(10)12(22)11-4-3-7-19-11/h10-11,19H,2-9H2,1H3/t10-,11+/m1/s1
InChIKeyUKWADDVMIOFGLO-MNOVXSKESA-N
XLogP1.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-ethyl-7-[(2S)-pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(6R)-6-ethyl-7-[(2S)-pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone (CID 87252695) is 1-[(6R)-6-ethyl-7-[(2S)-pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(6R)-6-ethyl-7-[(2S)-pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(6R)-6-ethyl-7-[(2S)-pyrrolidine-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]1CCCN1.
What is the InChIKey of 1-[(6R)-6-ethyl-7-[(2S)-pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is UKWADDVMIOFGLO-MNOVXSKESA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-2-10-8-21(13(23)15(16,17)18)14(5-6-14)9-20(10)12(22)11-4-3-7-19-11/h10-11,19H,2-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of 1-[(6R)-6-ethyl-7-[(2S)-pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?
1-[(6R)-6-ethyl-7-[(2S)-pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 333.35 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-ethyl-7-[(2S)-pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87252695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).