1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid

C16H22N2O3 — CID 115341444

IUPAC1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CCc2cccc(N)c2)C1
InChIInChI=1S/C16H22N2O3/c1-2-16(15(20)21)8-9-18(11-16)14(19)7-6-12-4-3-5-13(17)10-12/h3-5,10H,2,6-9,11,17H2,1H3,(H,20,21)
InChIKeyBYHGKJZTVFKFTB-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.91
Rot. Bonds5

About 1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 115341444) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID115341444
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CCc2cccc(N)c2)C1
InChIInChI=1S/C16H22N2O3/c1-2-16(15(20)21)8-9-18(11-16)14(19)7-6-12-4-3-5-13(17)10-12/h3-5,10H,2,6-9,11,17H2,1H3,(H,20,21)
InChIKeyBYHGKJZTVFKFTB-UHFFFAOYSA-N
XLogP1.91
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 97156084
3-(3-aminophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)propan-1-one
CID 107210628
3-ethyl-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63145264
3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103495477
3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63146290
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
3-ethyl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 63134703
3-(3-aminophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43309005
1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251619
3-ethyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 63146724
3-ethyl-1-(2-pyridin-4-ylacetyl)pyrrolidine-3-carboxylic acid
CID 63146595
1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134622

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 115341444) is 1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)CCc2cccc(N)c2)C1.
What is the InChIKey of 1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is BYHGKJZTVFKFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-16(15(20)21)8-9-18(11-16)14(19)7-6-12-4-3-5-13(17)10-12/h3-5,10H,2,6-9,11,17H2,1H3,(H,20,21).
What are the key properties of 1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115341444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).