2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid

C12H24N2O3 — CID 171105319

IUPAC2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid
SMILESCC1CCCN1C(=O)C(N)C(C)(C)C.O=CO
InChIInChI=1S/C11H22N2O.CH2O2/c1-8-6-5-7-13(8)10(14)9(12)11(2,3)4;2-1-3/h8-9H,5-7,12H2,1-4H3;1H,(H,2,3)
InChIKeyANTRMFOVDRFQDG-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.07
Rot. Bonds1

About 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid

2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid (PubChem CID 171105319) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid.

Molecular Properties

Compound Name2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid
PubChem CID171105319
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid
SMILESCC1CCCN1C(=O)C(N)C(C)(C)C.O=CO
InChIInChI=1S/C11H22N2O.CH2O2/c1-8-6-5-7-13(8)10(14)9(12)11(2,3)4;2-1-3/h8-9H,5-7,12H2,1-4H3;1H,(H,2,3)
InChIKeyANTRMFOVDRFQDG-UHFFFAOYSA-N
XLogP1.07
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.07
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 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid?
The IUPAC name of 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid (CID 171105319) is 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid.
What is the SMILES notation for 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid?
The canonical SMILES for 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid is CC1CCCN1C(=O)C(N)C(C)(C)C.O=CO.
What is the InChIKey of 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid?
The InChIKey is ANTRMFOVDRFQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O.CH2O2/c1-8-6-5-7-13(8)10(14)9(12)11(2,3)4;2-1-3/h8-9H,5-7,12H2,1-4H3;1H,(H,2,3).
What are the key properties of 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid?
2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid has a molecular weight of 244.33 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid is sourced from PubChem (CID 171105319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).