2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide

C46H50N4O3 — CID 67364252

IUPAC2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)C1CCNC1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C28H30N2O2.C18H20N2O/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;19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,19,25H,13-18,20H2,(H2,29,31);1-10,16,20H,11-13H2,(H2,19,21)/t25-;/m1./s1
InChIKeyDLPQVQRREUBVSZ-VQIWEWKSSA-N
MW706.93 g/mol
LogP6.03
Rot. Bonds11

About 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide

2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide (PubChem CID 67364252) has the molecular formula C46H50N4O3 and a molecular weight of 706.93 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide
PubChem CID67364252
Molecular FormulaC46H50N4O3
Molecular Weight706.93 g/mol
Exact Mass706.39
IUPAC Name2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)C1CCNC1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C28H30N2O2.C18H20N2O/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;19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,19,25H,13-18,20H2,(H2,29,31);1-10,16,20H,11-13H2,(H2,19,21)/t25-;/m1./s1
InChIKeyDLPQVQRREUBVSZ-VQIWEWKSSA-N
XLogP6.03
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.93
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide?
The IUPAC name of 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide (CID 67364252) is 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide.
What is the SMILES notation for 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide?
The canonical SMILES for 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide is NC(=O)C(c1ccccc1)(c1ccccc1)C1CCNC1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.
What is the InChIKey of 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide?
The InChIKey is DLPQVQRREUBVSZ-VQIWEWKSSA-N. The full InChI is InChI=1S/C28H30N2O2.C18H20N2O/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;19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,19,25H,13-18,20H2,(H2,29,31);1-10,16,20H,11-13H2,(H2,19,21)/t25-;/m1./s1.
What are the key properties of 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide?
2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide has a molecular weight of 706.93 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide is sourced from PubChem (CID 67364252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).