2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide

C28H31BrN2O2 — CID 76973416

IUPAC2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide
SMILESBr.[2H]C([2H])(c1ccc2c(c1)CCO2)C([2H])([2H])N1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H/t25-;/m1./s1/i13D2,16D2;
InChIKeyUQAVIASOPREUIT-GHDYJNBQSA-N
MW511.50 g/mol
LogP4.54
Rot. Bonds7

About 2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide

2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide (PubChem CID 76973416) has the molecular formula C28H31BrN2O2 and a molecular weight of 511.50 g/mol. Its IUPAC name is 2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide.

Molecular Properties

Compound Name2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide
PubChem CID76973416
Molecular FormulaC28H31BrN2O2
Molecular Weight511.50 g/mol
Exact Mass510.18
IUPAC Name2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide
SMILESBr.[2H]C([2H])(c1ccc2c(c1)CCO2)C([2H])([2H])N1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H/t25-;/m1./s1/i13D2,16D2;
InChIKeyUQAVIASOPREUIT-GHDYJNBQSA-N
XLogP4.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide
CID 160563473
2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,2-dideuterio-3H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide
CID 160563466
2-[(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,3-dihydroxybutanedioic acid
CID 69305923
2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide
CID 142809097
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 19746811
2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid
CID 68649931
2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide
CID 67474788
2-[1-(2-aminoethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66858006
2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 25150921
1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone
CID 71058664
2-[(3R)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 18654449
2-[(3S)-1-[4-[4-(2-hydroxyethyl)phenyl]butyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66859566

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide?
The IUPAC name of 2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide (CID 76973416) is 2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide.
What is the SMILES notation for 2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide?
The canonical SMILES for 2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide is Br.[2H]C([2H])(c1ccc2c(c1)CCO2)C([2H])([2H])N1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide?
The InChIKey is UQAVIASOPREUIT-GHDYJNBQSA-N. The full InChI is InChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H/t25-;/m1./s1/i13D2,16D2;.
What are the key properties of 2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide?
2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide has a molecular weight of 511.50 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide is sourced from PubChem (CID 76973416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).