(1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium

C8H17NO — CID 10080514

IUPAC(1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium
SMILESCCC[C@@H]1CCC[N@+]1(C)[O-]
InChIInChI=1S/C8H17NO/c1-3-5-8-6-4-7-9(8,2)10/h8H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyHATJXNCNRVGUHI-BDAKNGLRSA-N
MW143.23 g/mol
LogP1.89
Rot. Bonds2

About (1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium

(1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium (PubChem CID 10080514) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is (1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium.

Molecular Properties

Compound Name(1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium
PubChem CID10080514
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name(1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium
SMILESCCC[C@@H]1CCC[N@+]1(C)[O-]
InChIInChI=1S/C8H17NO/c1-3-5-8-6-4-7-9(8,2)10/h8H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyHATJXNCNRVGUHI-BDAKNGLRSA-N
XLogP1.89
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 51.89
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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Related Compounds

2-butyl-1-methyl-1-propylpyrrolidin-1-ium
CID 178182566
2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium
CID 87323895
2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanol
CID 3031594
1-butyl-2-methyl-1-oxidopyrrolidin-1-ium
CID 166732413
cis-(1S,2R)-1,2-dipropylcyclohexane
CID 143217114
3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid
CID 101156252
1,1,3-trimethyl-5-propylimidazolidin-1-ium
CID 162289818
propylcyclotetradecane
CID 90991550
(2-propylcyclopentyl)silane
CID 123847285
1-methyl-1-oxido-3-(trifluoromethyl)piperidin-1-ium
CID 162546829
CID 123604603
CID 123604603
2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate
CID 58922878

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium?
The IUPAC name of (1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium (CID 10080514) is (1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium.
What is the SMILES notation for (1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium?
The canonical SMILES for (1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium is CCC[C@@H]1CCC[N@+]1(C)[O-].
What is the InChIKey of (1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium?
The InChIKey is HATJXNCNRVGUHI-BDAKNGLRSA-N. The full InChI is InChI=1S/C8H17NO/c1-3-5-8-6-4-7-9(8,2)10/h8H,3-7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium?
(1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium has a molecular weight of 143.23 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium is sourced from PubChem (CID 10080514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).