1-oxidopyrrolidin-1-ium-1-carboxylic acid

C5H9NO3 — CID 87105771

IUPAC1-oxidopyrrolidin-1-ium-1-carboxylic acid
SMILESO=C(O)[N+]1([O-])CCCC1
InChIInChI=1S/C5H9NO3/c7-5(8)6(9)3-1-2-4-6/h1-4H2,(H,7,8)
InChIKeyYFLLMUSIEJFNCZ-UHFFFAOYSA-N
MW131.13 g/mol
LogP0.77
Rot. Bonds

About 1-oxidopyrrolidin-1-ium-1-carboxylic acid

1-oxidopyrrolidin-1-ium-1-carboxylic acid (PubChem CID 87105771) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 1-oxidopyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name1-oxidopyrrolidin-1-ium-1-carboxylic acid
PubChem CID87105771
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name1-oxidopyrrolidin-1-ium-1-carboxylic acid
SMILESO=C(O)[N+]1([O-])CCCC1
InChIInChI=1S/C5H9NO3/c7-5(8)6(9)3-1-2-4-6/h1-4H2,(H,7,8)
InChIKeyYFLLMUSIEJFNCZ-UHFFFAOYSA-N
XLogP0.77
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate
CID 87196007
butyl 1-oxidopiperidin-1-ium-1-carboxylate
CID 87435575
1-hydroxy-1-oxidopiperidin-1-ium
CID 87246241
5-azoniaspiro[4.5]decane acetate
CID 139511127
carbonic acid;cyclopentane
CID 121364221
carbonic acid;cyclohexane
CID 66586496
pyrrolidin-1-ium-1,1-disulfonic acid
CID 19418368
1-oxido-1-phenylpyrrolidin-1-ium
CID 20535655
cyclobutane;oxocarbamic acid
CID 88699374
(Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium)
CID 70360430
(1-oxidoazetidin-1-ium-1-yl) acetate
CID 87410389
(1-oxidoazetidin-1-ium-1-yl) silylformate
CID 173428973

Frequently Asked Questions

What is the IUPAC name of 1-oxidopyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of 1-oxidopyrrolidin-1-ium-1-carboxylic acid (CID 87105771) is 1-oxidopyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for 1-oxidopyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for 1-oxidopyrrolidin-1-ium-1-carboxylic acid is O=C(O)[N+]1([O-])CCCC1.
What is the InChIKey of 1-oxidopyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is YFLLMUSIEJFNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c7-5(8)6(9)3-1-2-4-6/h1-4H2,(H,7,8).
What are the key properties of 1-oxidopyrrolidin-1-ium-1-carboxylic acid?
1-oxidopyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 131.13 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxidopyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87105771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).