(1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate

C21H24F3N2O3PS — CID 177481273

IUPAC(1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate
SMILESO=S(=O)(/N=C(\[O-])CC[NH+]1CCC[C@H]1CP(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H24F3N2O3PS/c22-21(23,24)31(28,29)25-20(27)13-15-26-14-7-8-17(26)16-30(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,17H,7-8,13-16H2,(H,25,27)/t17-/m0/s1
InChIKeyHJIOLDOTJNOLCV-KRWDZBQOSA-N
MW472.47 g/mol
LogP1.17
Rot. Bonds8

About (1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate

(1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate (PubChem CID 177481273) has the molecular formula C21H24F3N2O3PS and a molecular weight of 472.47 g/mol. Its IUPAC name is (1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate.

Molecular Properties

Compound Name(1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate
PubChem CID177481273
Molecular FormulaC21H24F3N2O3PS
Molecular Weight472.47 g/mol
Exact Mass472.12
IUPAC Name(1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate
SMILESO=S(=O)(/N=C(\[O-])CC[NH+]1CCC[C@H]1CP(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H24F3N2O3PS/c22-21(23,24)31(28,29)25-20(27)13-15-26-14-7-8-17(26)16-30(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,17H,7-8,13-16H2,(H,25,27)/t17-/m0/s1
InChIKeyHJIOLDOTJNOLCV-KRWDZBQOSA-N
XLogP1.17
TPSA74.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-benzylpyrrolidin-1-ium-2-carboxylate
CID 4740618
5-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-N-(trifluoromethylsulfonyl)pentanamide
CID 102199811
diphenylphosphanyl-(diphenylphosphanylmethyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 139119438
2-diphenylphosphanylethyl(diphenyl)phosphane;palladium;bis(2,2,2-trifluoroacetic acid)
CID 134991896
(1Z)-N-(trifluoromethylsulfonyl)undecanimidate
CID 155621357
1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615814
gold;trifluoromethanesulfonic acid;triphenylphosphane
CID 158410335
1-cyclopropyl-2-diphenylphosphanylethanone
CID 131980538
diphenyl-[[(2S)-piperidin-2-yl]methyl]phosphane
CID 101469589
[(1R,2R,3S,4S)-3-(diphenylphosphanylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl-diphenylphosphane
CID 13296398
(2Z)-N-(trifluoromethylsulfonyl)furan-2-carboximidate
CID 155621509
[3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane
CID 57017880

Frequently Asked Questions

What is the IUPAC name of (1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate?
The IUPAC name of (1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate (CID 177481273) is (1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate.
What is the SMILES notation for (1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate?
The canonical SMILES for (1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate is O=S(=O)(/N=C(\[O-])CC[NH+]1CCC[C@H]1CP(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of (1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate?
The InChIKey is HJIOLDOTJNOLCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24F3N2O3PS/c22-21(23,24)31(28,29)25-20(27)13-15-26-14-7-8-17(26)16-30(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,17H,7-8,13-16H2,(H,25,27)/t17-/m0/s1.
What are the key properties of (1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate?
(1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate has a molecular weight of 472.47 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-ium-1-yl]-N-(trifluoromethylsulfonyl)propanimidate is sourced from PubChem (CID 177481273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).