1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C17H33N3O3 — CID 22323043

IUPAC1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCCN(C)C)C(=O)CN1CCC(C(=O)O)C1
InChIInChI=1S/C17H33N3O3/c1-4-5-10-20(11-7-6-9-18(2)3)16(21)14-19-12-8-15(13-19)17(22)23/h15H,4-14H2,1-3H3,(H,22,23)
InChIKeyCYOWFNNVGIRJRN-UHFFFAOYSA-N
MW327.47 g/mol
LogP1.36
Rot. Bonds11

About 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 22323043) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID22323043
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Name1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCCN(C)C)C(=O)CN1CCC(C(=O)O)C1
InChIInChI=1S/C17H33N3O3/c1-4-5-10-20(11-7-6-9-18(2)3)16(21)14-19-12-8-15(13-19)17(22)23/h15H,4-14H2,1-3H3,(H,22,23)
InChIKeyCYOWFNNVGIRJRN-UHFFFAOYSA-N
XLogP1.36
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 22323043) is 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CYOWFNNVGIRJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-4-5-10-20(11-7-6-9-18(2)3)16(21)14-19-12-8-15(13-19)17(22)23/h15H,4-14H2,1-3H3,(H,22,23).
What are the key properties of 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 327.47 g/mol, XLogP of 1.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22323043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).