1-tert-butylpyrrolidin-2-one;formic acid

C9H17NO3 — CID 159856133

IUPAC1-tert-butylpyrrolidin-2-one;formic acid
SMILESCC(C)(C)N1CCCC1=O.O=CO
InChIInChI=1S/C8H15NO.CH2O2/c1-8(2,3)9-6-4-5-7(9)10;2-1-3/h4-6H2,1-3H3;1H,(H,2,3)
InChIKeyNQOBUWRCXLHJFN-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.11
Rot. Bonds

About 1-tert-butylpyrrolidin-2-one;formic acid

1-tert-butylpyrrolidin-2-one;formic acid (PubChem CID 159856133) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-tert-butylpyrrolidin-2-one;formic acid.

Molecular Properties

Compound Name1-tert-butylpyrrolidin-2-one;formic acid
PubChem CID159856133
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name1-tert-butylpyrrolidin-2-one;formic acid
SMILESCC(C)(C)N1CCCC1=O.O=CO
InChIInChI=1S/C8H15NO.CH2O2/c1-8(2,3)9-6-4-5-7(9)10;2-1-3/h4-6H2,1-3H3;1H,(H,2,3)
InChIKeyNQOBUWRCXLHJFN-UHFFFAOYSA-N
XLogP1.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.11
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 1-tert-butylpyrrolidin-2-one;formic acid?
The IUPAC name of 1-tert-butylpyrrolidin-2-one;formic acid (CID 159856133) is 1-tert-butylpyrrolidin-2-one;formic acid.
What is the SMILES notation for 1-tert-butylpyrrolidin-2-one;formic acid?
The canonical SMILES for 1-tert-butylpyrrolidin-2-one;formic acid is CC(C)(C)N1CCCC1=O.O=CO.
What is the InChIKey of 1-tert-butylpyrrolidin-2-one;formic acid?
The InChIKey is NQOBUWRCXLHJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.CH2O2/c1-8(2,3)9-6-4-5-7(9)10;2-1-3/h4-6H2,1-3H3;1H,(H,2,3).
What are the key properties of 1-tert-butylpyrrolidin-2-one;formic acid?
1-tert-butylpyrrolidin-2-one;formic acid has a molecular weight of 187.24 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpyrrolidin-2-one;formic acid is sourced from PubChem (CID 159856133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).