1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid

C12H18N2O6 — CID 20685241

IUPAC1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(=O)N(CCC(=O)O)CCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H18N2O6/c1-8(15)13(3-2-11(17)18)4-5-14-7-9(12(19)20)6-10(14)16/h9H,2-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyHLRLVOZWRKHDGZ-UHFFFAOYSA-N
MW286.28 g/mol
LogP-0.76
Rot. Bonds7

About 1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 20685241) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID20685241
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(=O)N(CCC(=O)O)CCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H18N2O6/c1-8(15)13(3-2-11(17)18)4-5-14-7-9(12(19)20)6-10(14)16/h9H,2-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyHLRLVOZWRKHDGZ-UHFFFAOYSA-N
XLogP-0.76
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 20685241) is 1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid is CC(=O)N(CCC(=O)O)CCN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is HLRLVOZWRKHDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-8(15)13(3-2-11(17)18)4-5-14-7-9(12(19)20)6-10(14)16/h9H,2-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 286.28 g/mol, XLogP of -0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[acetyl(2-carboxyethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20685241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).