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

C20H20N2O2 — CID 56884257

IUPAC3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESN#Cc1cccc(CN2CCC(Cc3cccc(C(=O)O)c3)C2)c1
InChIInChI=1S/C20H20N2O2/c21-12-16-4-1-5-17(10-16)13-22-8-7-18(14-22)9-15-3-2-6-19(11-15)20(23)24/h1-6,10-11,18H,7-9,13-14H2,(H,23,24)
InChIKeyFLNQCGDBVNQOPE-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.32
Rot. Bonds5

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

3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 56884257) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID56884257
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESN#Cc1cccc(CN2CCC(Cc3cccc(C(=O)O)c3)C2)c1
InChIInChI=1S/C20H20N2O2/c21-12-16-4-1-5-17(10-16)13-22-8-7-18(14-22)9-15-3-2-6-19(11-15)20(23)24/h1-6,10-11,18H,7-9,13-14H2,(H,23,24)
InChIKeyFLNQCGDBVNQOPE-UHFFFAOYSA-N
XLogP3.32
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 67507474
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
CID 77083170
N-[[(3R)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 95211193
3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95708664
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
2-[(3R)-1-benzylpyrrolidin-3-yl]-N-(3-cyanophenyl)acetamide
CID 95784747
3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 95727767
3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 97121773
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid (CID 56884257) is 3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid is N#Cc1cccc(CN2CCC(Cc3cccc(C(=O)O)c3)C2)c1.
What is the InChIKey of 3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is FLNQCGDBVNQOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c21-12-16-4-1-5-17(10-16)13-22-8-7-18(14-22)9-15-3-2-6-19(11-15)20(23)24/h1-6,10-11,18H,7-9,13-14H2,(H,23,24).
What are the key properties of 3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 56884257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).