3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

C21H31N3O3 — CID 122000591

IUPAC3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1CCN(Cc2cccc(CNC(=O)N3CCC(C)(C(=O)O)C3)c2)CC1
InChIInChI=1S/C21H31N3O3/c1-16-6-9-23(10-7-16)14-18-5-3-4-17(12-18)13-22-20(27)24-11-8-21(2,15-24)19(25)26/h3-5,12,16H,6-11,13-15H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyDVNGNTPADHPLTN-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.92
Rot. Bonds5

About 3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122000591) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122000591
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1CCN(Cc2cccc(CNC(=O)N3CCC(C)(C(=O)O)C3)c2)CC1
InChIInChI=1S/C21H31N3O3/c1-16-6-9-23(10-7-16)14-18-5-3-4-17(12-18)13-22-20(27)24-11-8-21(2,15-24)19(25)26/h3-5,12,16H,6-11,13-15H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyDVNGNTPADHPLTN-UHFFFAOYSA-N
XLogP2.92
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic 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-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001351
1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017256
3-methyl-1-[(3-pyridin-3-ylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010194
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010098
1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122007027
4-(aminomethyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxane-4-carboxamide
CID 120940311
3-amino-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 119867445
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459
1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917663
1-[(4-methylphenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917627

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122000591) is 3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is CC1CCN(Cc2cccc(CNC(=O)N3CCC(C)(C(=O)O)C3)c2)CC1.
What is the InChIKey of 3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DVNGNTPADHPLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16-6-9-23(10-7-16)14-18-5-3-4-17(12-18)13-22-20(27)24-11-8-21(2,15-24)19(25)26/h3-5,12,16H,6-11,13-15H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 373.50 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122000591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).