1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one

C10H20NO+ — CID 155933088

IUPAC1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one
SMILESCC(C)CC1C[N+](C)(C)CC1=O
InChIInChI=1S/C10H20NO/c1-8(2)5-9-6-11(3,4)7-10(9)12/h8-9H,5-7H2,1-4H3/q+1
InChIKeyJCLJFLBGMRYJMI-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.31
Rot. Bonds2

About 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one

1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one (PubChem CID 155933088) has the molecular formula C10H20NO+ and a molecular weight of 170.28 g/mol. Its IUPAC name is 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one.

Molecular Properties

Compound Name1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one
PubChem CID155933088
Molecular FormulaC10H20NO+
Molecular Weight170.28 g/mol
Exact Mass170.15
IUPAC Name1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one
SMILESCC(C)CC1C[N+](C)(C)CC1=O
InChIInChI=1S/C10H20NO/c1-8(2)5-9-6-11(3,4)7-10(9)12/h8-9H,5-7H2,1-4H3/q+1
InChIKeyJCLJFLBGMRYJMI-UHFFFAOYSA-N
XLogP1.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one?
The IUPAC name of 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one (CID 155933088) is 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one.
What is the SMILES notation for 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one?
The canonical SMILES for 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one is CC(C)CC1C[N+](C)(C)CC1=O.
What is the InChIKey of 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one?
The InChIKey is JCLJFLBGMRYJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO/c1-8(2)5-9-6-11(3,4)7-10(9)12/h8-9H,5-7H2,1-4H3/q+1.
What are the key properties of 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one?
1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one has a molecular weight of 170.28 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one is sourced from PubChem (CID 155933088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).