butyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium

C13H25N2O4+ — CID 23629006

IUPACbutyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium
SMILESCCCC[N+](C)(C)CC(=O)O[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C13H24N2O4/c1-4-5-6-15(2,3)9-12(16)19-10-7-11(13(17)18)14-8-10/h10-11,14H,4-9H2,1-3H3/p+1/t10-,11+/m1/s1
InChIKeyUPXFZICOEHOBTB-MNOVXSKESA-O
MW273.35 g/mol
LogP0.22
Rot. Bonds7

About butyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium

butyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium (PubChem CID 23629006) has the molecular formula C13H25N2O4+ and a molecular weight of 273.35 g/mol. Its IUPAC name is butyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Namebutyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium
PubChem CID23629006
Molecular FormulaC13H25N2O4+
Molecular Weight273.35 g/mol
Exact Mass273.18
IUPAC Namebutyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium
SMILESCCCC[N+](C)(C)CC(=O)O[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C13H24N2O4/c1-4-5-6-15(2,3)9-12(16)19-10-7-11(13(17)18)14-8-10/h10-11,14H,4-9H2,1-3H3/p+1/t10-,11+/m1/s1
InChIKeyUPXFZICOEHOBTB-MNOVXSKESA-O
XLogP0.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 butyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium?
The IUPAC name of butyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium (CID 23629006) is butyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for butyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium?
The canonical SMILES for butyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium is CCCC[N+](C)(C)CC(=O)O[C@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of butyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium?
The InChIKey is UPXFZICOEHOBTB-MNOVXSKESA-O. The full InChI is InChI=1S/C13H24N2O4/c1-4-5-6-15(2,3)9-12(16)19-10-7-11(13(17)18)14-8-10/h10-11,14H,4-9H2,1-3H3/p+1/t10-,11+/m1/s1.
What are the key properties of butyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium?
butyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium has a molecular weight of 273.35 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-[(3R,5S)-5-carboxypyrrolidin-3-yl]oxy-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 23629006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).