1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid

C14H18N2O3 — CID 79371706

IUPAC1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C14H18N2O3/c1-9-12(14(18)19)6-7-16(9)13(17)8-10-2-4-11(15)5-3-10/h2-5,9,12H,6-8,15H2,1H3,(H,18,19)
InChIKeyVBVLTONJWDUVPB-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.13
Rot. Bonds3

About 1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid

1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79371706) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79371706
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C14H18N2O3/c1-9-12(14(18)19)6-7-16(9)13(17)8-10-2-4-11(15)5-3-10/h2-5,9,12H,6-8,15H2,1H3,(H,18,19)
InChIKeyVBVLTONJWDUVPB-UHFFFAOYSA-N
XLogP1.13
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-hydroxyphenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79364441
1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79364498
1-[2-(4-aminophenyl)acetyl]-4-methylpiperidine-2-carboxylic acid
CID 115867440
(2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116006
2-(4-aminophenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 16784397
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537
2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone
CID 99698262
1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79371894
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
1-decanoyl-2-methylpyrrolidine-3-carboxylic acid
CID 79363466
2-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 62936167
1-[(4-ethylphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79377613

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79371706) is 1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)Cc1ccc(N)cc1.
What is the InChIKey of 1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VBVLTONJWDUVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-12(14(18)19)6-7-16(9)13(17)8-10-2-4-11(15)5-3-10/h2-5,9,12H,6-8,15H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79371706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).