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

C12H23NO3 — CID 166459642

IUPAC3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid
SMILESCC1CCCN1C(=O)CC(C)(C)C.O=CO
InChIInChI=1S/C11H21NO.CH2O2/c1-9-6-5-7-12(9)10(13)8-11(2,3)4;2-1-3/h9H,5-8H2,1-4H3;1H,(H,2,3)
InChIKeyMSQDGNJGJGMQMZ-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.13
Rot. Bonds1

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

3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid (PubChem CID 166459642) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid
PubChem CID166459642
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid
SMILESCC1CCCN1C(=O)CC(C)(C)C.O=CO
InChIInChI=1S/C11H21NO.CH2O2/c1-9-6-5-7-12(9)10(13)8-11(2,3)4;2-1-3/h9H,5-8H2,1-4H3;1H,(H,2,3)
InChIKeyMSQDGNJGJGMQMZ-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Formic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one
CID 143064192
Ethane;methanol;2-(1-methylcyclopropyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 143121326
Ethane;methanol;(1-methylcyclopropyl)-(2-methylpyrrolidin-1-yl)methanone
CID 143121431
1-Tert-butylpyrrolidin-2-one;formic acid
CID 159856133
Formic acid;1-pyrrolidin-1-ylpentan-1-one
CID 168981731
Azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid
CID 170631614
3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid
CID 171088027
2-Amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid
CID 171105319

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid?
The IUPAC name of 3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid (CID 166459642) is 3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid?
The canonical SMILES for 3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid is CC1CCCN1C(=O)CC(C)(C)C.O=CO.
What is the InChIKey of 3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid?
The InChIKey is MSQDGNJGJGMQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO.CH2O2/c1-9-6-5-7-12(9)10(13)8-11(2,3)4;2-1-3/h9H,5-8H2,1-4H3;1H,(H,2,3).
What are the key properties of 3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid?
3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid has a molecular weight of 229.32 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid is sourced from PubChem (CID 166459642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).