3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid

C12H23N3O3 — CID 116537410

IUPAC3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid
SMILESCN1CCN(NC(=O)C(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)9(11(17)18)10(16)13-15-7-5-14(4)6-8-15/h9H,5-8H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyFXXWXDPJCFHYQS-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.01
Rot. Bonds3

About 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid

3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid (PubChem CID 116537410) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid
PubChem CID116537410
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid
SMILESCN1CCN(NC(=O)C(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)9(11(17)18)10(16)13-15-7-5-14(4)6-8-15/h9H,5-8H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyFXXWXDPJCFHYQS-UHFFFAOYSA-N
XLogP0.01
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid (CID 116537410) is 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid is CN1CCN(NC(=O)C(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid?
The InChIKey is FXXWXDPJCFHYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,3)9(11(17)18)10(16)13-15-7-5-14(4)6-8-15/h9H,5-8H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid?
3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid is sourced from PubChem (CID 116537410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).