pyrrolidin-1-ium-2-carboxylate

C5H9NO2 — CID 25246272

IUPACpyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])C1CCC[NH2+]1
InChIInChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
InChIKeyONIBWKKTOPOVIA-UHFFFAOYSA-N
MW115.13 g/mol
LogP-2.54
Rot. Bonds1

About pyrrolidin-1-ium-2-carboxylate

pyrrolidin-1-ium-2-carboxylate (PubChem CID 25246272) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namepyrrolidin-1-ium-2-carboxylate
PubChem CID25246272
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Namepyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])C1CCC[NH2+]1
InChIInChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
InChIKeyONIBWKKTOPOVIA-UHFFFAOYSA-N
XLogP-2.54
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-2.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of pyrrolidin-1-ium-2-carboxylate (CID 25246272) is pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for pyrrolidin-1-ium-2-carboxylate is O=C([O-])C1CCC[NH2+]1.
What is the InChIKey of pyrrolidin-1-ium-2-carboxylate?
The InChIKey is ONIBWKKTOPOVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8).
What are the key properties of pyrrolidin-1-ium-2-carboxylate?
pyrrolidin-1-ium-2-carboxylate has a molecular weight of 115.13 g/mol, XLogP of -2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 25246272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).