2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid

C23H21NO3 — CID 21180851

IUPAC2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid
SMILESO=CC1CN(C(C(=O)O)c2cccc3ccccc23)CC1c1ccccc1
InChIInChI=1S/C23H21NO3/c25-15-18-13-24(14-21(18)17-7-2-1-3-8-17)22(23(26)27)20-12-6-10-16-9-4-5-11-19(16)20/h1-12,15,18,21-22H,13-14H2,(H,26,27)
InChIKeyYOZUMIZRYOWZDR-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.88
Rot. Bonds5

About 2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid

2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid (PubChem CID 21180851) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid.

Molecular Properties

Compound Name2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid
PubChem CID21180851
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid
SMILESO=CC1CN(C(C(=O)O)c2cccc3ccccc23)CC1c1ccccc1
InChIInChI=1S/C23H21NO3/c25-15-18-13-24(14-21(18)17-7-2-1-3-8-17)22(23(26)27)20-12-6-10-16-9-4-5-11-19(16)20/h1-12,15,18,21-22H,13-14H2,(H,26,27)
InChIKeyYOZUMIZRYOWZDR-UHFFFAOYSA-N
XLogP3.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-1-yl-2-pyrrolidin-1-ylacetic acid
CID 43803532
(2R)-2-cyclopentyl-2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]acetic acid
CID 20672311
2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid
CID 20672312
(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid
CID 68913794
2-[1-(1-naphthalen-1-ylethyl)azetidin-3-yl]acetic acid
CID 65069244
2-naphthalen-1-yl-2-[(2-phenylcyclobutanecarbonyl)amino]acetic acid
CID 166319656
2-formamido-2-naphthalen-1-ylacetic acid
CID 63689501
(E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid
CID 59178634
6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid
CID 68912107
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride
CID 66906017
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride
CID 162324135

Frequently Asked Questions

What is the IUPAC name of 2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid?
The IUPAC name of 2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid (CID 21180851) is 2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid.
What is the SMILES notation for 2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid?
The canonical SMILES for 2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid is O=CC1CN(C(C(=O)O)c2cccc3ccccc23)CC1c1ccccc1.
What is the InChIKey of 2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid?
The InChIKey is YOZUMIZRYOWZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c25-15-18-13-24(14-21(18)17-7-2-1-3-8-17)22(23(26)27)20-12-6-10-16-9-4-5-11-19(16)20/h1-12,15,18,21-22H,13-14H2,(H,26,27).
What are the key properties of 2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid?
2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid has a molecular weight of 359.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formyl-4-phenylpyrrolidin-1-yl)-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 21180851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).