2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid

C15H26N2O3 — CID 82821865

IUPAC2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCC(CN2CCCC2)CC1
InChIInChI=1S/C15H26N2O3/c1-15(2,14(19)20)13(18)17-9-5-12(6-10-17)11-16-7-3-4-8-16/h12H,3-11H2,1-2H3,(H,19,20)
InChIKeyRRQNYMZWHWRJOB-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.43
Rot. Bonds4

About 2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid

2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid (PubChem CID 82821865) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid
PubChem CID82821865
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCC(CN2CCCC2)CC1
InChIInChI=1S/C15H26N2O3/c1-15(2,14(19)20)13(18)17-9-5-12(6-10-17)11-16-7-3-4-8-16/h12H,3-11H2,1-2H3,(H,19,20)
InChIKeyRRQNYMZWHWRJOB-UHFFFAOYSA-N
XLogP1.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 114328312
2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanenitrile
CID 63007703
3-(4-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821371
3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82821924
2-amino-3,3,3-trifluoro-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 79793264
3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821966
4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 61059386
2-bromo-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 114328262
2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanoic acid
CID 82813575
3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821841
2-amino-2-cyclopropyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 60964191
cyclopropyl-[4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
CID 91919810

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid (CID 82821865) is 2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid is CC(C)(C(=O)O)C(=O)N1CCC(CN2CCCC2)CC1.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid?
The InChIKey is RRQNYMZWHWRJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-15(2,14(19)20)13(18)17-9-5-12(6-10-17)11-16-7-3-4-8-16/h12H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid?
2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid has a molecular weight of 282.38 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 82821865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).