2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid

C11H21N3O3 — CID 83005394

IUPAC2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid
SMILESCN1CCN(NC(=O)CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C11H21N3O3/c1-11(2,10(16)17)8-9(15)12-14-6-4-13(3)5-7-14/h4-8H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyRSVPZTXZRDTNQR-UHFFFAOYSA-N
MW243.31 g/mol
LogP-0.23
Rot. Bonds4

About 2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid

2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid (PubChem CID 83005394) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid
PubChem CID83005394
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid
SMILESCN1CCN(NC(=O)CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C11H21N3O3/c1-11(2,10(16)17)8-9(15)12-14-6-4-13(3)5-7-14/h4-8H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyRSVPZTXZRDTNQR-UHFFFAOYSA-N
XLogP-0.23
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid (CID 83005394) is 2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid is CN1CCN(NC(=O)CC(C)(C)C(=O)O)CC1.
What is the InChIKey of 2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid?
The InChIKey is RSVPZTXZRDTNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-11(2,10(16)17)8-9(15)12-14-6-4-13(3)5-7-14/h4-8H2,1-3H3,(H,12,15)(H,16,17).
What are the key properties of 2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid?
2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid has a molecular weight of 243.31 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 83005394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).