1-benzylpyrrolidin-1-ium-2-carboxylate

C12H15NO2 — CID 4740618

IUPAC1-benzylpyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])C1CCC[NH+]1Cc1ccccc1
InChIInChI=1S/C12H15NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15)
InChIKeyXNROFTAJEGCDCT-UHFFFAOYSA-N
MW205.26 g/mol
LogP-1.02
Rot. Bonds3

About 1-benzylpyrrolidin-1-ium-2-carboxylate

1-benzylpyrrolidin-1-ium-2-carboxylate (PubChem CID 4740618) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-benzylpyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name1-benzylpyrrolidin-1-ium-2-carboxylate
PubChem CID4740618
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-benzylpyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])C1CCC[NH+]1Cc1ccccc1
InChIInChI=1S/C12H15NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15)
InChIKeyXNROFTAJEGCDCT-UHFFFAOYSA-N
XLogP-1.02
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrrolidin-1-ium-2-carboxylate?
The IUPAC name of 1-benzylpyrrolidin-1-ium-2-carboxylate (CID 4740618) is 1-benzylpyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for 1-benzylpyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for 1-benzylpyrrolidin-1-ium-2-carboxylate is O=C([O-])C1CCC[NH+]1Cc1ccccc1.
What is the InChIKey of 1-benzylpyrrolidin-1-ium-2-carboxylate?
The InChIKey is XNROFTAJEGCDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15).
What are the key properties of 1-benzylpyrrolidin-1-ium-2-carboxylate?
1-benzylpyrrolidin-1-ium-2-carboxylate has a molecular weight of 205.26 g/mol, XLogP of -1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 4740618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).