azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid

C14H30N2O3 — CID 170631614

IUPACazane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid
SMILESCC1CN(C(=O)CC(C)(C)C)CC1(C)C.N.O=CO
InChIInChI=1S/C13H25NO.CH2O2.H3N/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;2-1-3;/h10H,7-9H2,1-6H3;1H,(H,2,3);1H3
InChIKeyLASQUHZGJSQZKC-UHFFFAOYSA-N
MW274.40 g/mol
LogP2.79
Rot. Bonds1

About azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid

azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid (PubChem CID 170631614) has the molecular formula C14H30N2O3 and a molecular weight of 274.40 g/mol. Its IUPAC name is azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid.

Molecular Properties

Compound Nameazane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid
PubChem CID170631614
Molecular FormulaC14H30N2O3
Molecular Weight274.40 g/mol
Exact Mass274.23
IUPAC Nameazane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid
SMILESCC1CN(C(=O)CC(C)(C)C)CC1(C)C.N.O=CO
InChIInChI=1S/C13H25NO.CH2O2.H3N/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;2-1-3;/h10H,7-9H2,1-6H3;1H,(H,2,3);1H3
InChIKeyLASQUHZGJSQZKC-UHFFFAOYSA-N
XLogP2.79
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid?
The IUPAC name of azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid (CID 170631614) is azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid.
What is the SMILES notation for azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid?
The canonical SMILES for azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid is CC1CN(C(=O)CC(C)(C)C)CC1(C)C.N.O=CO.
What is the InChIKey of azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid?
The InChIKey is LASQUHZGJSQZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO.CH2O2.H3N/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;2-1-3;/h10H,7-9H2,1-6H3;1H,(H,2,3);1H3.
What are the key properties of azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid?
azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid has a molecular weight of 274.40 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid is sourced from PubChem (CID 170631614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).