3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

C18H25N3O3 — CID 95729628

IUPAC3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCN1CCN(C(=O)N2CC[C@H](Cc3cccc(C(=O)O)c3)C2)CC1
InChIInChI=1S/C18H25N3O3/c1-19-7-9-20(10-8-19)18(24)21-6-5-15(13-21)11-14-3-2-4-16(12-14)17(22)23/h2-4,12,15H,5-11,13H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyCBUUBZCAVVKSNL-OAHLLOKOSA-N
MW331.42 g/mol
LogP1.62
Rot. Bonds3

About 3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 95729628) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID95729628
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCN1CCN(C(=O)N2CC[C@H](Cc3cccc(C(=O)O)c3)C2)CC1
InChIInChI=1S/C18H25N3O3/c1-19-7-9-20(10-8-19)18(24)21-6-5-15(13-21)11-14-3-2-4-16(12-14)17(22)23/h2-4,12,15H,5-11,13H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyCBUUBZCAVVKSNL-OAHLLOKOSA-N
XLogP1.62
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 97121773
3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56890617
3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56882018
3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 97131866
3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95727206
3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56886998
1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 157265022
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 97190025
3-[[(3S)-1-morpholin-4-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95710589

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 95729628) is 3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is CN1CCN(C(=O)N2CC[C@H](Cc3cccc(C(=O)O)c3)C2)CC1.
What is the InChIKey of 3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is CBUUBZCAVVKSNL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-19-7-9-20(10-8-19)18(24)21-6-5-15(13-21)11-14-3-2-4-16(12-14)17(22)23/h2-4,12,15H,5-11,13H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of 3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 331.42 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 95729628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).