4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid

C21H25NO3 — CID 95861526

IUPAC4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(CN2CC[C@H](Cc3ccc(C(=O)O)cc3)C2)cc1C
InChIInChI=1S/C21H25NO3/c1-15-11-17(5-8-20(15)25-2)13-22-10-9-18(14-22)12-16-3-6-19(7-4-16)21(23)24/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyZQQPKCAOJBHIMD-GOSISDBHSA-N
MW339.44 g/mol
LogP3.77
Rot. Bonds6

About 4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid

4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 95861526) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID95861526
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(CN2CC[C@H](Cc3ccc(C(=O)O)cc3)C2)cc1C
InChIInChI=1S/C21H25NO3/c1-15-11-17(5-8-20(15)25-2)13-22-10-9-18(14-22)12-16-3-6-19(7-4-16)21(23)24/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyZQQPKCAOJBHIMD-GOSISDBHSA-N
XLogP3.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 166620619
1-[1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 55168856
1-[(4-methoxy-3-methylphenyl)methyl]piperidine-3-carboxamide
CID 6456310
2-hydroxy-N-[[(3R)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]methyl]acetamide
CID 95209152
3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid
CID 83980735
[2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 64599663
4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid
CID 122035299
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
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
3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
CID 114800709

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid (CID 95861526) is 4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid is COc1ccc(CN2CC[C@H](Cc3ccc(C(=O)O)cc3)C2)cc1C.
What is the InChIKey of 4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is ZQQPKCAOJBHIMD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-11-17(5-8-20(15)25-2)13-22-10-9-18(14-22)12-16-3-6-19(7-4-16)21(23)24/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,23,24)/t18-/m1/s1.
What are the key properties of 4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 95861526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).