3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid

C12H22N2O3 — CID 63145001

IUPAC3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCCNCCC(=O)N1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-3-12(11(16)17)6-8-14(9-12)10(15)5-7-13-4-2/h13H,3-9H2,1-2H3,(H,16,17)
InChIKeyFGJINEMFANEDJD-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.70
Rot. Bonds6

About 3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63145001) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID63145001
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCCNCCC(=O)N1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-3-12(11(16)17)6-8-14(9-12)10(15)5-7-13-4-2/h13H,3-9H2,1-2H3,(H,16,17)
InChIKeyFGJINEMFANEDJD-UHFFFAOYSA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 63146724
3-ethyl-1-[4-(propan-2-ylamino)butanoyl]pyrrolidine-3-carboxylic acid
CID 63145353
1-[3-(methylamino)propanoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63145151
3-ethyl-1-(methylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145543
4-ethyl-1-[3-(ethylamino)propylcarbamoyl]piperidine-4-carboxylic acid
CID 63127141
1-[2-(cyclopropylamino)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 55164602
3-ethyl-1-(2-piperidin-4-ylacetyl)pyrrolidine-3-carboxylic acid
CID 63145224
3-ethyl-1-[4-(propan-2-ylamino)butanoyl]piperidine-3-carboxylic acid
CID 63134421
3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63146290
1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 103513279
3-ethyl-1-[2-(oxolan-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 65157138
3-ethyl-1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63146127

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid (CID 63145001) is 3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid is CCNCCC(=O)N1CCC(CC)(C(=O)O)C1.
What is the InChIKey of 3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FGJINEMFANEDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-12(11(16)17)6-8-14(9-12)10(15)5-7-13-4-2/h13H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63145001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).