3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid

C16H19N3O2 — CID 95708664

IUPAC3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(C[C@H]2CCN(Cc3ncc[nH]3)C2)c1
InChIInChI=1S/C16H19N3O2/c20-16(21)14-3-1-2-12(9-14)8-13-4-7-19(10-13)11-15-17-5-6-18-15/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,17,18)(H,20,21)/t13-/m1/s1
InChIKeyDQGFHNXQTKRQLJ-CYBMUJFWSA-N
MW285.35 g/mol
LogP2.17
Rot. Bonds5

About 3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid

3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 95708664) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID95708664
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(C[C@H]2CCN(Cc3ncc[nH]3)C2)c1
InChIInChI=1S/C16H19N3O2/c20-16(21)14-3-1-2-12(9-14)8-13-4-7-19(10-13)11-15-17-5-6-18-15/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,17,18)(H,20,21)/t13-/m1/s1
InChIKeyDQGFHNXQTKRQLJ-CYBMUJFWSA-N
XLogP2.17
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline
CID 95828196
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
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
3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid
CID 56905480
(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine
CID 158336198
N-[[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-2-phenylpropanamide
CID 95209222
1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 124959850
2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 56893108
3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 110106382
3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 72896647
3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56886998

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 95708664) is 3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid is O=C(O)c1cccc(C[C@H]2CCN(Cc3ncc[nH]3)C2)c1.
What is the InChIKey of 3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is DQGFHNXQTKRQLJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-16(21)14-3-1-2-12(9-14)8-13-4-7-19(10-13)11-15-17-5-6-18-15/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,17,18)(H,20,21)/t13-/m1/s1.
What are the key properties of 3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid?
3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 95708664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).