2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone

C26H25NO3 — CID 66561479

IUPAC2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone
SMILESO=C(C[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H25NO3/c28-24-16-23(27(18-24)26(30)15-19-7-3-1-4-8-19)17-25(29)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-14,23-24,28H,15-18H2/t23-,24+/m0/s1
InChIKeyDSVISRDBBLQUBI-BJKOFHAPSA-N
MW399.49 g/mol
LogP4.13
Rot. Bonds6

About 2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone

2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone (PubChem CID 66561479) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone
PubChem CID66561479
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone
SMILESO=C(C[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H25NO3/c28-24-16-23(27(18-24)26(30)15-19-7-3-1-4-8-19)17-25(29)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-14,23-24,28H,15-18H2/t23-,24+/m0/s1
InChIKeyDSVISRDBBLQUBI-BJKOFHAPSA-N
XLogP4.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone (CID 66561479) is 2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone is O=C(C[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone?
The InChIKey is DSVISRDBBLQUBI-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H25NO3/c28-24-16-23(27(18-24)26(30)15-19-7-3-1-4-8-19)17-25(29)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-14,23-24,28H,15-18H2/t23-,24+/m0/s1.
What are the key properties of 2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone?
2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone has a molecular weight of 399.49 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 66561479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).