3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid

C15H26N2O3 — CID 116537295

IUPAC3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid
SMILESCN1C2CCC1CN(C(=O)C(C(=O)O)C(C)(C)C)CC2
InChIInChI=1S/C15H26N2O3/c1-15(2,3)12(14(19)20)13(18)17-8-7-10-5-6-11(9-17)16(10)4/h10-12H,5-9H2,1-4H3,(H,19,20)
InChIKeyUGNVZNPTWSLGRJ-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.43
Rot. Bonds2

About 3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid

3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid (PubChem CID 116537295) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid
PubChem CID116537295
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid
SMILESCN1C2CCC1CN(C(=O)C(C(=O)O)C(C)(C)C)CC2
InChIInChI=1S/C15H26N2O3/c1-15(2,3)12(14(19)20)13(18)17-8-7-10-5-6-11(9-17)16(10)4/h10-12H,5-9H2,1-4H3,(H,19,20)
InChIKeyUGNVZNPTWSLGRJ-UHFFFAOYSA-N
XLogP1.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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-(3-aminopiperidine-1-carbonyl)-3,3-dimethylbutanoic acid
CID 116536813
2-(4-tert-butylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid
CID 116537054
(2R)-2-amino-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79170601
2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid
CID 116536501
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 79116776
3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79174324
3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid
CID 79165647
2-[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid
CID 116536942
2-[1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)azetidin-3-yl]propanoic acid
CID 116683450
N'-hydroxy-3-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanimidamide
CID 79170206
N,N,9-trimethyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667112

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid (CID 116537295) is 3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid is CN1C2CCC1CN(C(=O)C(C(=O)O)C(C)(C)C)CC2.
What is the InChIKey of 3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid?
The InChIKey is UGNVZNPTWSLGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-15(2,3)12(14(19)20)13(18)17-8-7-10-5-6-11(9-17)16(10)4/h10-12H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid?
3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid has a molecular weight of 282.38 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid is sourced from PubChem (CID 116537295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).