1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

C18H26N2O3 — CID 119904085

IUPAC1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCCc1cccc(CC)c1NC(=O)C(C)N1CCC(C(=O)O)C1
InChIInChI=1S/C18H26N2O3/c1-4-13-7-6-8-14(5-2)16(13)19-17(21)12(3)20-10-9-15(11-20)18(22)23/h6-8,12,15H,4-5,9-11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyBXMOQURENUGXNX-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.54
Rot. Bonds6

About 1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 119904085) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID119904085
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCCc1cccc(CC)c1NC(=O)C(C)N1CCC(C(=O)O)C1
InChIInChI=1S/C18H26N2O3/c1-4-13-7-6-8-14(5-2)16(13)19-17(21)12(3)20-10-9-15(11-20)18(22)23/h6-8,12,15H,4-5,9-11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyBXMOQURENUGXNX-UHFFFAOYSA-N
XLogP2.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (CID 119904085) is 1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is CCc1cccc(CC)c1NC(=O)C(C)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is BXMOQURENUGXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-4-13-7-6-8-14(5-2)16(13)19-17(21)12(3)20-10-9-15(11-20)18(22)23/h6-8,12,15H,4-5,9-11H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).