2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine

C21H26ClNO — CID 87619465

IUPAC2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine
SMILES[2H]C([2H])([2H])N1CCCC1C([2H])([2H])C([2H])([2H])O[C@](C)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20?,21-/m1/s1/i2D3,14D2,16D2
InChIKeyYNNUSGIPVFPVBX-UGMFWXBQSA-N
MW350.94 g/mol
LogP5.10
Rot. Bonds7

About 2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine

2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine (PubChem CID 87619465) has the molecular formula C21H26ClNO and a molecular weight of 350.94 g/mol. Its IUPAC name is 2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine.

Molecular Properties

Compound Name2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine
PubChem CID87619465
Molecular FormulaC21H26ClNO
Molecular Weight350.94 g/mol
Exact Mass350.21
IUPAC Name2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine
SMILES[2H]C([2H])([2H])N1CCCC1C([2H])([2H])C([2H])([2H])O[C@](C)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20?,21-/m1/s1/i2D3,14D2,16D2
InChIKeyYNNUSGIPVFPVBX-UGMFWXBQSA-N
XLogP5.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.94
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-2-deuterio-1-methylpyrrolidine
CID 91433359
but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
CID 53394933
2-[2-(1,1-diphenylethoxy)ethyl]-1-methylpyrrolidine
CID 69304203
2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium
CID 38988829
1-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-2-phenylpropan-2-ol
CID 79318601
2-[1-(4-chlorophenyl)-1-phenylethoxy]-N,N-dimethylethanamine;hydrochloride
CID 11223
2-(1-methylpyrrolidin-2-yl)ethyl 2,2-diphenylpropanoate
CID 45267220
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidin-1-ium;(E)-4-hydroxy-4-oxobut-2-enoate
CID 6426695
2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine
CID 91470329
2-methyl-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-2-phenylpropanal
CID 79313119
1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]-2-phenylpropane-1,2-diamine
CID 79319905
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-2-ol
CID 113285351

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine?
The IUPAC name of 2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine (CID 87619465) is 2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine.
What is the SMILES notation for 2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine?
The canonical SMILES for 2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine is [2H]C([2H])([2H])N1CCCC1C([2H])([2H])C([2H])([2H])O[C@](C)(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine?
The InChIKey is YNNUSGIPVFPVBX-UGMFWXBQSA-N. The full InChI is InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20?,21-/m1/s1/i2D3,14D2,16D2.
What are the key properties of 2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine?
2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine has a molecular weight of 350.94 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]-1,1,2,2-tetradeuterioethyl]-1-(trideuteriomethyl)pyrrolidine is sourced from PubChem (CID 87619465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).