[5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium

C9H18NO2+ — CID 143833997

IUPAC[5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium
SMILESCC(C)CN1C(=O)C([OH2+])CC1C
InChIInChI=1S/C9H17NO2/c1-6(2)5-10-7(3)4-8(11)9(10)12/h6-8,11H,4-5H2,1-3H3/p+1
InChIKeyGBFZZRJEDNWBAU-UHFFFAOYSA-O
MW172.25 g/mol
LogP0.36
Rot. Bonds2

About [5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium

[5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium (PubChem CID 143833997) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is [5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium.

Molecular Properties

Compound Name[5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium
PubChem CID143833997
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Name[5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium
SMILESCC(C)CN1C(=O)C([OH2+])CC1C
InChIInChI=1S/C9H17NO2/c1-6(2)5-10-7(3)4-8(11)9(10)12/h6-8,11H,4-5H2,1-3H3/p+1
InChIKeyGBFZZRJEDNWBAU-UHFFFAOYSA-O
XLogP0.36
TPSA43.21 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium?
The IUPAC name of [5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium (CID 143833997) is [5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium.
What is the SMILES notation for [5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium?
The canonical SMILES for [5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium is CC(C)CN1C(=O)C([OH2+])CC1C.
What is the InChIKey of [5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium?
The InChIKey is GBFZZRJEDNWBAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO2/c1-6(2)5-10-7(3)4-8(11)9(10)12/h6-8,11H,4-5H2,1-3H3/p+1.
What are the key properties of [5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium?
[5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium has a molecular weight of 172.25 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium is sourced from PubChem (CID 143833997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).