3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one

C9H18NO+ — CID 147196246

IUPAC3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one
SMILESCC(C)(C)CC1CC[NH2+]C1=O
InChIInChI=1S/C9H17NO/c1-9(2,3)6-7-4-5-10-8(7)11/h7H,4-6H2,1-3H3,(H,10,11)/p+1
InChIKeyCCKRUCCZUOQKCY-UHFFFAOYSA-O
MW156.25 g/mol
LogP0.53
Rot. Bonds1

About 3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one

3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one (PubChem CID 147196246) has the molecular formula C9H18NO+ and a molecular weight of 156.25 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one
PubChem CID147196246
Molecular FormulaC9H18NO+
Molecular Weight156.25 g/mol
Exact Mass156.14
IUPAC Name3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one
SMILESCC(C)(C)CC1CC[NH2+]C1=O
InChIInChI=1S/C9H17NO/c1-9(2,3)6-7-4-5-10-8(7)11/h7H,4-6H2,1-3H3,(H,10,11)/p+1
InChIKeyCCKRUCCZUOQKCY-UHFFFAOYSA-O
XLogP0.53
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 164791097
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3-(2,2-dimethylpropyl)-5-ethenylpyrrolidin-2-one
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(2R)-2-(2,2-dimethylpropyl)piperidin-1-ium
CID 7048062
7-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane
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(3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one
CID 10902964
3-(2,2-dimethylpropyl)-5-ethyl-3,4-dihydropyrrol-2-one
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3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid
CID 146260725
4-(2,2-dimethylpropyl)piperidin-2-one
CID 76727513
5-(2,2-dimethylpropyl)-2-hydroxycyclohexan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one?
The IUPAC name of 3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one (CID 147196246) is 3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one.
What is the SMILES notation for 3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one?
The canonical SMILES for 3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one is CC(C)(C)CC1CC[NH2+]C1=O.
What is the InChIKey of 3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one?
The InChIKey is CCKRUCCZUOQKCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO/c1-9(2,3)6-7-4-5-10-8(7)11/h7H,4-6H2,1-3H3,(H,10,11)/p+1.
What are the key properties of 3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one?
3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one has a molecular weight of 156.25 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-one is sourced from PubChem (CID 147196246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).