3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid

C15H22N2O2 — CID 82133328

IUPAC3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid
SMILESCN(C)c1ccc(C(CC(=O)O)N2CCCC2)cc1
InChIInChI=1S/C15H22N2O2/c1-16(2)13-7-5-12(6-8-13)14(11-15(18)19)17-9-3-4-10-17/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyQIDDVFXTDUFCMV-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.36
Rot. Bonds5

About 3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid

3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid (PubChem CID 82133328) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid
PubChem CID82133328
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid
SMILESCN(C)c1ccc(C(CC(=O)O)N2CCCC2)cc1
InChIInChI=1S/C15H22N2O2/c1-16(2)13-7-5-12(6-8-13)14(11-15(18)19)17-9-3-4-10-17/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyQIDDVFXTDUFCMV-UHFFFAOYSA-N
XLogP2.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.36
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

3-[4-(dimethylamino)phenyl]-1-phenyl-3-piperidin-1-ylpropan-1-one
CID 71324369
3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 64528301
(3R)-3-(4-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 94690411
4-(2-amino-1-piperidin-1-ylethyl)-N,N-dimethylaniline
CID 16642839
3-(4-cyclopropylphenyl)-3-piperidin-1-ylpropanoic acid
CID 79978018
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]cyclopentanecarboxamide
CID 7496289
ethyl N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]carbamate
CID 43956135
N,N-dimethyl-4-(2-phenyl-1-piperidin-1-ylethyl)aniline;hydrochloride
CID 54609342
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxyacetamide
CID 7496422
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]cyclohexanecarboxamide
CID 43956108
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide
CID 7496200
N'-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(2-phenylethyl)oxamide
CID 18583589

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid (CID 82133328) is 3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid is CN(C)c1ccc(C(CC(=O)O)N2CCCC2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid?
The InChIKey is QIDDVFXTDUFCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-16(2)13-7-5-12(6-8-13)14(11-15(18)19)17-9-3-4-10-17/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid?
3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 82133328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).