2-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid

C13H22NO4+ — CID 21284020

IUPAC2-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid
SMILESCC[N+]1(CC(=O)O)CC(C2CCCCO2)CC1=O
InChIInChI=1S/C13H21NO4/c1-2-14(9-13(16)17)8-10(7-12(14)15)11-5-3-4-6-18-11/h10-11H,2-9H2,1H3/p+1
InChIKeyQQJBZHFYJOROLE-UHFFFAOYSA-O
MW256.32 g/mol
LogP1.02
Rot. Bonds4

About 2-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid

2-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid (PubChem CID 21284020) has the molecular formula C13H22NO4+ and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid
PubChem CID21284020
Molecular FormulaC13H22NO4+
Molecular Weight256.32 g/mol
Exact Mass256.15
IUPAC Name2-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid
SMILESCC[N+]1(CC(=O)O)CC(C2CCCCO2)CC1=O
InChIInChI=1S/C13H21NO4/c1-2-14(9-13(16)17)8-10(7-12(14)15)11-5-3-4-6-18-11/h10-11H,2-9H2,1H3/p+1
InChIKeyQQJBZHFYJOROLE-UHFFFAOYSA-O
XLogP1.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid (CID 21284020) is 2-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid is CC[N+]1(CC(=O)O)CC(C2CCCCO2)CC1=O.
What is the InChIKey of 2-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid?
The InChIKey is QQJBZHFYJOROLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21NO4/c1-2-14(9-13(16)17)8-10(7-12(14)15)11-5-3-4-6-18-11/h10-11H,2-9H2,1H3/p+1.
What are the key properties of 2-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid?
2-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid has a molecular weight of 256.32 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-4-(oxan-2-yl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 21284020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).