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

C16H24N2O2 — CID 83080124

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C16H24N2O2/c1-4-16(15(19)20)10-5-11-18(16)12-13-6-8-14(9-7-13)17(2)3/h6-9H,4-5,10-12H2,1-3H3,(H,19,20)
InChIKeyFTYPIFOJTKCQID-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.58
Rot. Bonds5

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

1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83080124) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83080124
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C16H24N2O2/c1-4-16(15(19)20)10-5-11-18(16)12-13-6-8-14(9-7-13)17(2)3/h6-9H,4-5,10-12H2,1-3H3,(H,19,20)
InChIKeyFTYPIFOJTKCQID-UHFFFAOYSA-N
XLogP2.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.58
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-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83064368
1-[(3-bromo-4-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080284
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83079736
1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 106889586
2-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080889
1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 114489125
1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83079591
1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 104819008
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83070479
2-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 83080275
2-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 83080112

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83080124) is 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1Cc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is FTYPIFOJTKCQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-16(15(19)20)10-5-11-18(16)12-13-6-8-14(9-7-13)17(2)3/h6-9H,4-5,10-12H2,1-3H3,(H,19,20).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 276.38 g/mol, XLogP of 2.58, 5 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]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83080124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).