formic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one

C13H27NO3 — CID 143064192

IUPACformic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one
SMILESCC(C)C.CCC(=O)N1CCCC1C.O=CO
InChIInChI=1S/C8H15NO.C4H10.CH2O2/c1-3-8(10)9-6-4-5-7(9)2;1-4(2)3;2-1-3/h7H,3-6H2,1-2H3;4H,1-3H3;1H,(H,2,3)
InChIKeyMHPQUEQERVZGSB-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.77
Rot. Bonds1

About formic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one

formic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one (PubChem CID 143064192) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is formic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Nameformic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one
PubChem CID143064192
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nameformic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one
SMILESCC(C)C.CCC(=O)N1CCCC1C.O=CO
InChIInChI=1S/C8H15NO.C4H10.CH2O2/c1-3-8(10)9-6-4-5-7(9)2;1-4(2)3;2-1-3/h7H,3-6H2,1-2H3;4H,1-3H3;1H,(H,2,3)
InChIKeyMHPQUEQERVZGSB-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of formic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one (CID 143064192) is formic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for formic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for formic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one is CC(C)C.CCC(=O)N1CCCC1C.O=CO.
What is the InChIKey of formic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one?
The InChIKey is MHPQUEQERVZGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.C4H10.CH2O2/c1-3-8(10)9-6-4-5-7(9)2;1-4(2)3;2-1-3/h7H,3-6H2,1-2H3;4H,1-3H3;1H,(H,2,3).
What are the key properties of formic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one?
formic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one has a molecular weight of 245.36 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-methylpropane;1-(2-methylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 143064192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).