1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid

C13H24N2O3 — CID 65228357

IUPAC1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)C(CN)C(C)C)C1
InChIInChI=1S/C13H24N2O3/c1-4-13(12(17)18)5-6-15(8-13)11(16)10(7-14)9(2)3/h9-10H,4-8,14H2,1-3H3,(H,17,18)
InChIKeyZMLXGNHGCXPJGC-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.93
Rot. Bonds5

About 1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 65228357) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID65228357
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)C(CN)C(C)C)C1
InChIInChI=1S/C13H24N2O3/c1-4-13(12(17)18)5-6-15(8-13)11(16)10(7-14)9(2)3/h9-10H,4-8,14H2,1-3H3,(H,17,18)
InChIKeyZMLXGNHGCXPJGC-UHFFFAOYSA-N
XLogP0.93
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(aminomethyl)-3-methylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 65228007
1-[2-(aminomethyl)-3-methylbutanoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981552
1-[2-(aminomethyl)-4,4-dimethylpentanoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 107472114
1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 103513279
1-(3-amino-2-methoxypropanoyl)-3-ethylpiperidine-3-carboxylic acid
CID 106112823
1-[2-(carbamoylamino)-4-methylpentanoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144705
3-ethyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 63146724
1-[(2S)-2-amino-3-methylbutanoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55167103
3-ethyl-1-[2-hydroxyethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63149326
1-[2-(carbamoylamino)-3-methylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 63125301
3-ethyl-1-[2-(propylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 63144412
3-ethyl-1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63146127

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 65228357) is 1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)C(CN)C(C)C)C1.
What is the InChIKey of 1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is ZMLXGNHGCXPJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-13(12(17)18)5-6-15(8-13)11(16)10(7-14)9(2)3/h9-10H,4-8,14H2,1-3H3,(H,17,18).
What are the key properties of 1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65228357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).