pyrrolidin-1-ium-3-ylmethanol

C5H12NO+ — CID 78484929

IUPACpyrrolidin-1-ium-3-ylmethanol
SMILESOCC1CC[NH2+]C1
InChIInChI=1S/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2/p+1
InChIKeyQOTUIIJRVXKSJU-UHFFFAOYSA-O
MW102.16 g/mol
LogP-1.44
Rot. Bonds1

About pyrrolidin-1-ium-3-ylmethanol

pyrrolidin-1-ium-3-ylmethanol (PubChem CID 78484929) has the molecular formula C5H12NO+ and a molecular weight of 102.16 g/mol. Its IUPAC name is pyrrolidin-1-ium-3-ylmethanol.

Molecular Properties

Compound Namepyrrolidin-1-ium-3-ylmethanol
PubChem CID78484929
Molecular FormulaC5H12NO+
Molecular Weight102.16 g/mol
Exact Mass102.09
IUPAC Namepyrrolidin-1-ium-3-ylmethanol
SMILESOCC1CC[NH2+]C1
InChIInChI=1S/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2/p+1
InChIKeyQOTUIIJRVXKSJU-UHFFFAOYSA-O
XLogP-1.44
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-ium-3-ylmethanol?
The IUPAC name of pyrrolidin-1-ium-3-ylmethanol (CID 78484929) is pyrrolidin-1-ium-3-ylmethanol.
What is the SMILES notation for pyrrolidin-1-ium-3-ylmethanol?
The canonical SMILES for pyrrolidin-1-ium-3-ylmethanol is OCC1CC[NH2+]C1.
What is the InChIKey of pyrrolidin-1-ium-3-ylmethanol?
The InChIKey is QOTUIIJRVXKSJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2/p+1.
What are the key properties of pyrrolidin-1-ium-3-ylmethanol?
pyrrolidin-1-ium-3-ylmethanol has a molecular weight of 102.16 g/mol, XLogP of -1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-ium-3-ylmethanol is sourced from PubChem (CID 78484929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).