1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid

C15H22N2O2 — CID 102787496

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(Cc2ccc(N(C)C)cc2)C1C(=O)O
InChIInChI=1S/C15H22N2O2/c1-11-8-9-17(14(11)15(18)19)10-12-4-6-13(7-5-12)16(2)3/h4-7,11,14H,8-10H2,1-3H3,(H,18,19)
InChIKeyCJJPRQYSPZVHOL-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.05
Rot. Bonds4

About 1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid

1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102787496) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102787496
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(Cc2ccc(N(C)C)cc2)C1C(=O)O
InChIInChI=1S/C15H22N2O2/c1-11-8-9-17(14(11)15(18)19)10-12-4-6-13(7-5-12)16(2)3/h4-7,11,14H,8-10H2,1-3H3,(H,18,19)
InChIKeyCJJPRQYSPZVHOL-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784435
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102787029
3-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 102784560
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785527
1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786558
3-methyl-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102784885
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336
3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102787300
1-[(2,4-dimethylphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786561
1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785590
1-benzyl-3-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 138114242
1-benzyl-3-methylazetidine-2-carboxylic acid
CID 130020571

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102787496) is 1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(Cc2ccc(N(C)C)cc2)C1C(=O)O.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is CJJPRQYSPZVHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-8-9-17(14(11)15(18)19)10-12-4-6-13(7-5-12)16(2)3/h4-7,11,14H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 262.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102787496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).