2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid

C15H28N2O3 — CID 65297461

IUPAC2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid
SMILESCC1CCCCN1CCCNC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-12-7-4-5-9-17(12)10-6-8-16-13(18)11-15(2,3)14(19)20/h12H,4-11H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyADSFAHMHLIZUDB-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.87
Rot. Bonds7

About 2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid

2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid (PubChem CID 65297461) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid
PubChem CID65297461
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid
SMILESCC1CCCCN1CCCNC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-12-7-4-5-9-17(12)10-6-8-16-13(18)11-15(2,3)14(19)20/h12H,4-11H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyADSFAHMHLIZUDB-UHFFFAOYSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]propanoic acid
CID 115428307
2-methyl-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]propanoic acid
CID 61265357
3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid
CID 64701409
N-[3-(2-methylpiperidin-1-yl)propyl]cyclopropanecarboxamide
CID 60668524
2-amino-2-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide;dihydrochloride
CID 119834613
(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide
CID 61148247
4-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid
CID 61183703
(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide;dihydrochloride
CID 119834632
tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate
CID 103821611
1-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097465
N-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]benzamide
CID 85018800
(2R)-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]propanoic acid
CID 54991499

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid (CID 65297461) is 2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid is CC1CCCCN1CCCNC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid?
The InChIKey is ADSFAHMHLIZUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-12-7-4-5-9-17(12)10-6-8-16-13(18)11-15(2,3)14(19)20/h12H,4-11H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid?
2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid has a molecular weight of 284.40 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 65297461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).