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

C22H25NO3 — CID 118727502

IUPAC(2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid
SMILESO=C(O)[C@@H](O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c24-21(22(25)26)20-14-8-16-23(20)15-7-13-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-13,20-21,24H,7-8,14-16H2,(H,25,26)/t20-,21+/m1/s1
InChIKeyNEFBRBXFNRYSMK-RTWAWAEBSA-N
MW351.45 g/mol
LogP3.42
Rot. Bonds7

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

(2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid (PubChem CID 118727502) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid
PubChem CID118727502
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid
SMILESO=C(O)[C@@H](O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c24-21(22(25)26)20-14-8-16-23(20)15-7-13-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-13,20-21,24H,7-8,14-16H2,(H,25,26)/t20-,21+/m1/s1
InChIKeyNEFBRBXFNRYSMK-RTWAWAEBSA-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 (2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid (CID 118727502) is (2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid is O=C(O)[C@@H](O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid?
The InChIKey is NEFBRBXFNRYSMK-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H25NO3/c24-21(22(25)26)20-14-8-16-23(20)15-7-13-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-13,20-21,24H,7-8,14-16H2,(H,25,26)/t20-,21+/m1/s1.
What are the key properties of (2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid?
(2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic 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 (2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 118727502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).