1-tert-butylpyrrolidin-3-one;hydrochloride

C8H16ClNO — CID 90489044

IUPAC1-tert-butylpyrrolidin-3-one;hydrochloride
SMILESCC(C)(C)N1CCC(=O)C1.Cl
InChIInChI=1S/C8H15NO.ClH/c1-8(2,3)9-5-4-7(10)6-9;/h4-6H2,1-3H3;1H
InChIKeyJHPRLETZEFRPAD-UHFFFAOYSA-N
MW177.68 g/mol
LogP1.48
Rot. Bonds

About 1-tert-butylpyrrolidin-3-one;hydrochloride

1-tert-butylpyrrolidin-3-one;hydrochloride (PubChem CID 90489044) has the molecular formula C8H16ClNO and a molecular weight of 177.68 g/mol. Its IUPAC name is 1-tert-butylpyrrolidin-3-one;hydrochloride.

Molecular Properties

Compound Name1-tert-butylpyrrolidin-3-one;hydrochloride
PubChem CID90489044
Molecular FormulaC8H16ClNO
Molecular Weight177.68 g/mol
Exact Mass177.09
IUPAC Name1-tert-butylpyrrolidin-3-one;hydrochloride
SMILESCC(C)(C)N1CCC(=O)C1.Cl
InChIInChI=1S/C8H15NO.ClH/c1-8(2,3)9-5-4-7(10)6-9;/h4-6H2,1-3H3;1H
InChIKeyJHPRLETZEFRPAD-UHFFFAOYSA-N
XLogP1.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.68
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpyrrolidin-3-one;hydrochloride?
The IUPAC name of 1-tert-butylpyrrolidin-3-one;hydrochloride (CID 90489044) is 1-tert-butylpyrrolidin-3-one;hydrochloride.
What is the SMILES notation for 1-tert-butylpyrrolidin-3-one;hydrochloride?
The canonical SMILES for 1-tert-butylpyrrolidin-3-one;hydrochloride is CC(C)(C)N1CCC(=O)C1.Cl.
What is the InChIKey of 1-tert-butylpyrrolidin-3-one;hydrochloride?
The InChIKey is JHPRLETZEFRPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.ClH/c1-8(2,3)9-5-4-7(10)6-9;/h4-6H2,1-3H3;1H.
What are the key properties of 1-tert-butylpyrrolidin-3-one;hydrochloride?
1-tert-butylpyrrolidin-3-one;hydrochloride has a molecular weight of 177.68 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpyrrolidin-3-one;hydrochloride is sourced from PubChem (CID 90489044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).