4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid

C20H23N3O2 — CID 56884033

IUPAC4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESCCn1cc(CN2CCC(Cc3ccc(C(=O)O)cc3)C2)cc1C#N
InChIInChI=1S/C20H23N3O2/c1-2-23-14-17(10-19(23)11-21)13-22-8-7-16(12-22)9-15-3-5-18(6-4-15)20(24)25/h3-6,10,14,16H,2,7-9,12-13H2,1H3,(H,24,25)
InChIKeyAZTWAZBNLAJDSI-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.14
Rot. Bonds6

About 4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid

4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 56884033) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID56884033
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESCCn1cc(CN2CCC(Cc3ccc(C(=O)O)cc3)C2)cc1C#N
InChIInChI=1S/C20H23N3O2/c1-2-23-14-17(10-19(23)11-21)13-22-8-7-16(12-22)9-15-3-5-18(6-4-15)20(24)25/h3-6,10,14,16H,2,7-9,12-13H2,1H3,(H,24,25)
InChIKeyAZTWAZBNLAJDSI-UHFFFAOYSA-N
XLogP3.14
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)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
N-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methyl]acetamide
CID 70741175
4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 95861526
1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 95870944
formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 171711998
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 106836390
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 56912045
4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 56891678
4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 95714599
4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95876961

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid (CID 56884033) is 4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid is CCn1cc(CN2CCC(Cc3ccc(C(=O)O)cc3)C2)cc1C#N.
What is the InChIKey of 4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is AZTWAZBNLAJDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-2-23-14-17(10-19(23)11-21)13-22-8-7-16(12-22)9-15-3-5-18(6-4-15)20(24)25/h3-6,10,14,16H,2,7-9,12-13H2,1H3,(H,24,25).
What are the key properties of 4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 56884033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).