(2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium

C15H25N2O7+ — CID 16718185

IUPAC(2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium
SMILESCC(=O)OC1CNC(C(=O)[N+](C)(C)CC(CC(=O)O)OC(C)=O)C1
InChIInChI=1S/C15H24N2O7/c1-9(18)23-11-5-13(16-7-11)15(22)17(3,4)8-12(6-14(20)21)24-10(2)19/h11-13,16H,5-8H2,1-4H3/p+1
InChIKeyJPGJFTVVLFHKMT-UHFFFAOYSA-O
MW345.37 g/mol
LogP-0.71
Rot. Bonds7

About (2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium

(2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium (PubChem CID 16718185) has the molecular formula C15H25N2O7+ and a molecular weight of 345.37 g/mol. Its IUPAC name is (2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium.

Molecular Properties

Compound Name(2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium
PubChem CID16718185
Molecular FormulaC15H25N2O7+
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name(2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium
SMILESCC(=O)OC1CNC(C(=O)[N+](C)(C)CC(CC(=O)O)OC(C)=O)C1
InChIInChI=1S/C15H24N2O7/c1-9(18)23-11-5-13(16-7-11)15(22)17(3,4)8-12(6-14(20)21)24-10(2)19/h11-13,16H,5-8H2,1-4H3/p+1
InChIKeyJPGJFTVVLFHKMT-UHFFFAOYSA-O
XLogP-0.71
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium?
The IUPAC name of (2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium (CID 16718185) is (2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium.
What is the SMILES notation for (2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium?
The canonical SMILES for (2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium is CC(=O)OC1CNC(C(=O)[N+](C)(C)CC(CC(=O)O)OC(C)=O)C1.
What is the InChIKey of (2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium?
The InChIKey is JPGJFTVVLFHKMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N2O7/c1-9(18)23-11-5-13(16-7-11)15(22)17(3,4)8-12(6-14(20)21)24-10(2)19/h11-13,16H,5-8H2,1-4H3/p+1.
What are the key properties of (2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium?
(2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium has a molecular weight of 345.37 g/mol, XLogP of -0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-carboxypropyl)-(4-acetyloxypyrrolidine-2-carbonyl)-dimethylazanium is sourced from PubChem (CID 16718185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).