2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid

C22H25NO3 — CID 11187257

IUPAC2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1C[C@@H](O)CN1CCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c24-20-14-19(15-22(25)26)23(16-20)13-7-12-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12,19-20,24H,7,13-16H2,(H,25,26)/t19-,20+/m0/s1
InChIKeyXFXHMSATEXGCHY-VQTJNVASSA-N
MW351.45 g/mol
LogP3.42
Rot. Bonds7

About 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid

2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid (PubChem CID 11187257) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid
PubChem CID11187257
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1C[C@@H](O)CN1CCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c24-20-14-19(15-22(25)26)23(16-20)13-7-12-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12,19-20,24H,7,13-16H2,(H,25,26)/t19-,20+/m0/s1
InChIKeyXFXHMSATEXGCHY-VQTJNVASSA-N
XLogP3.42
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid (CID 11187257) is 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid is O=C(O)C[C@@H]1C[C@@H](O)CN1CCC=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid?
The InChIKey is XFXHMSATEXGCHY-VQTJNVASSA-N. The full InChI is InChI=1S/C22H25NO3/c24-20-14-19(15-22(25)26)23(16-20)13-7-12-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12,19-20,24H,7,13-16H2,(H,25,26)/t19-,20+/m0/s1.
What are the key properties of 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid?
2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid has a molecular weight of 351.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxypyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 11187257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).