pyrrolidin-1-ium-2-ylmethanediol

C5H12NO2+ — CID 58957472

IUPACpyrrolidin-1-ium-2-ylmethanediol
SMILESOC(O)C1CCC[NH2+]1
InChIInChI=1S/C5H11NO2/c7-5(8)4-2-1-3-6-4/h4-8H,1-3H2/p+1
InChIKeyKZZRBULHICKBNR-UHFFFAOYSA-O
MW118.16 g/mol
LogP-1.98
Rot. Bonds1

About pyrrolidin-1-ium-2-ylmethanediol

pyrrolidin-1-ium-2-ylmethanediol (PubChem CID 58957472) has the molecular formula C5H12NO2+ and a molecular weight of 118.16 g/mol. Its IUPAC name is pyrrolidin-1-ium-2-ylmethanediol.

Molecular Properties

Compound Namepyrrolidin-1-ium-2-ylmethanediol
PubChem CID58957472
Molecular FormulaC5H12NO2+
Molecular Weight118.16 g/mol
Exact Mass118.09
IUPAC Namepyrrolidin-1-ium-2-ylmethanediol
SMILESOC(O)C1CCC[NH2+]1
InChIInChI=1S/C5H11NO2/c7-5(8)4-2-1-3-6-4/h4-8H,1-3H2/p+1
InChIKeyKZZRBULHICKBNR-UHFFFAOYSA-O
XLogP-1.98
TPSA57.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 5-1.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

L-Prolinol
CID 640091
Prolinol, (R)-
CID 2724541
Prolinol
CID 90908
(2R,3S)-2-(hydroxymethyl)pyrrolidin-3-ol
CID 11073391
Pyrrolidine-2,5-diyldimethanol
CID 14353894
(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-ol
CID 10534650
[(2S,5R)-5-(hydroxymethyl)pyrrolidin-2-yl]methanol hydrochloride
CID 67022047
((2S,4R)-4-fluoropyrrolidin-2-yl)methanol hydrochloride
CID 67293842
((2S,4S)-4-fluoropyrrolidin-2-yl)methanol hydrochloride
CID 67295474
[(2R,4S)-4-fluoropyrrolidin-2-yl]methanol hydrochloride
CID 145708132
[(2R,4R)-4-Fluoropyrrolidin-2-yl]methanol hydrochloride
CID 154810014
(3R,5S)-5-(Hydroxymethyl)pyrrolidin-3-OL
CID 15817396

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-ium-2-ylmethanediol?
The IUPAC name of pyrrolidin-1-ium-2-ylmethanediol (CID 58957472) is pyrrolidin-1-ium-2-ylmethanediol.
What is the SMILES notation for pyrrolidin-1-ium-2-ylmethanediol?
The canonical SMILES for pyrrolidin-1-ium-2-ylmethanediol is OC(O)C1CCC[NH2+]1.
What is the InChIKey of pyrrolidin-1-ium-2-ylmethanediol?
The InChIKey is KZZRBULHICKBNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NO2/c7-5(8)4-2-1-3-6-4/h4-8H,1-3H2/p+1.
What are the key properties of pyrrolidin-1-ium-2-ylmethanediol?
pyrrolidin-1-ium-2-ylmethanediol has a molecular weight of 118.16 g/mol, XLogP of -1.98, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-ium-2-ylmethanediol is sourced from PubChem (CID 58957472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).