2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride

C28H29ClN2O3 — CID 22842828

IUPAC2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride
SMILESCl.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CC(=O)c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C28H28N2O3.ClH/c29-27(32)28(22-7-3-1-4-8-22,23-9-5-2-6-10-23)24-13-15-30(18-24)19-25(31)20-11-12-26-21(17-20)14-16-33-26;/h1-12,17,24H,13-16,18-19H2,(H2,29,32);1H/t24-;/m1./s1
InChIKeyXEWONZCBQWDRTA-GJFSDDNBSA-N
MW477.00 g/mol
LogP4.02
Rot. Bonds7

About 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride

2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride (PubChem CID 22842828) has the molecular formula C28H29ClN2O3 and a molecular weight of 477.00 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride
PubChem CID22842828
Molecular FormulaC28H29ClN2O3
Molecular Weight477.00 g/mol
Exact Mass476.19
IUPAC Name2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride
SMILESCl.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CC(=O)c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C28H28N2O3.ClH/c29-27(32)28(22-7-3-1-4-8-22,23-9-5-2-6-10-23)24-13-15-30(18-24)19-25(31)20-11-12-26-21(17-20)14-16-33-26;/h1-12,17,24H,13-16,18-19H2,(H2,29,32);1H/t24-;/m1./s1
InChIKeyXEWONZCBQWDRTA-GJFSDDNBSA-N
XLogP4.02
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.00
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride?
The IUPAC name of 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride (CID 22842828) is 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride.
What is the SMILES notation for 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride?
The canonical SMILES for 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride is Cl.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CC(=O)c2ccc3c(c2)CCO3)C1.
What is the InChIKey of 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride?
The InChIKey is XEWONZCBQWDRTA-GJFSDDNBSA-N. The full InChI is InChI=1S/C28H28N2O3.ClH/c29-27(32)28(22-7-3-1-4-8-22,23-9-5-2-6-10-23)24-13-15-30(18-24)19-25(31)20-11-12-26-21(17-20)14-16-33-26;/h1-12,17,24H,13-16,18-19H2,(H2,29,32);1H/t24-;/m1./s1.
What are the key properties of 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride?
2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride has a molecular weight of 477.00 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride is sourced from PubChem (CID 22842828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).