4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid

C20H23NO3 — CID 166620619

IUPAC4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCOc1ccc(CC2CCN(Cc3ccc(C(=O)O)cc3)C2)cc1
InChIInChI=1S/C20H23NO3/c1-24-19-8-4-15(5-9-19)12-17-10-11-21(14-17)13-16-2-6-18(7-3-16)20(22)23/h2-9,17H,10-14H2,1H3,(H,22,23)
InChIKeyNSWQGGGIEFATIF-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.46
Rot. Bonds6

About 4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid

4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 166620619) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID166620619
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCOc1ccc(CC2CCN(Cc3ccc(C(=O)O)cc3)C2)cc1
InChIInChI=1S/C20H23NO3/c1-24-19-8-4-15(5-9-19)12-17-10-11-21(14-17)13-16-2-6-18(7-3-16)20(22)23/h2-9,17H,10-14H2,1H3,(H,22,23)
InChIKeyNSWQGGGIEFATIF-UHFFFAOYSA-N
XLogP3.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 95861526
4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid
CID 122035299
methyl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980671
3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 63388374
methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate
CID 166613684
propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980669
N-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 55083146
4-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]butan-1-ol
CID 110931792
4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870038
4-[[(3R)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870039
4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884033
methyl 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]propanoate
CID 83983363

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid (CID 166620619) is 4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid is COc1ccc(CC2CCN(Cc3ccc(C(=O)O)cc3)C2)cc1.
What is the InChIKey of 4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is NSWQGGGIEFATIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-24-19-8-4-15(5-9-19)12-17-10-11-21(14-17)13-16-2-6-18(7-3-16)20(22)23/h2-9,17H,10-14H2,1H3,(H,22,23).
What are the key properties of 4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?
4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 166620619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).