2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid

C20H23NO3 — CID 68998811

IUPAC2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC1COc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c22-20(23)14-21-12-4-7-18(21)15-24-19-10-8-17(9-11-19)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,22,23)
InChIKeyAJEWIKCRFAXNFS-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.21
Rot. Bonds7

About 2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid

2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 68998811) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid
PubChem CID68998811
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC1COc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c22-20(23)14-21-12-4-7-18(21)15-24-19-10-8-17(9-11-19)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,22,23)
InChIKeyAJEWIKCRFAXNFS-UHFFFAOYSA-N
XLogP3.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 131726975
4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
CID 42641719
4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 69000548
4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 59752876
4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 69000130
2-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]acetic acid
CID 154860928
hydron;4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;chloride
CID 69000123
1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate
CID 67905585
4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 143435393
2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 96554064
2-[(2R)-2-(phenoxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 96538815
1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 142036385

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid (CID 68998811) is 2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid is O=C(O)CN1CCCC1COc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is AJEWIKCRFAXNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c22-20(23)14-21-12-4-7-18(21)15-24-19-10-8-17(9-11-19)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,22,23).
What are the key properties of 2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid?
2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 325.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 68998811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).