hydroxy(pyrrolidin-1-ium-2-yl)methanolate

C5H11NO2 — CID 58952939

IUPAChydroxy(pyrrolidin-1-ium-2-yl)methanolate
SMILES[O-]C(O)C1CCC[NH2+]1
InChIInChI=1S/C5H10NO2/c7-5(8)4-2-1-3-6-4/h4-7H,1-3H2/q-1/p+1
InChIKeyQFZGTUCLWACZKI-UHFFFAOYSA-O
MW117.15 g/mol
LogP-2.61
Rot. Bonds1

About hydroxy(pyrrolidin-1-ium-2-yl)methanolate

hydroxy(pyrrolidin-1-ium-2-yl)methanolate (PubChem CID 58952939) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is hydroxy(pyrrolidin-1-ium-2-yl)methanolate.

Molecular Properties

Compound Namehydroxy(pyrrolidin-1-ium-2-yl)methanolate
PubChem CID58952939
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Namehydroxy(pyrrolidin-1-ium-2-yl)methanolate
SMILES[O-]C(O)C1CCC[NH2+]1
InChIInChI=1S/C5H10NO2/c7-5(8)4-2-1-3-6-4/h4-7H,1-3H2/q-1/p+1
InChIKeyQFZGTUCLWACZKI-UHFFFAOYSA-O
XLogP-2.61
TPSA59.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-2.61
H-Bond Donors ≤ 52
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 hydroxy(pyrrolidin-1-ium-2-yl)methanolate?
The IUPAC name of hydroxy(pyrrolidin-1-ium-2-yl)methanolate (CID 58952939) is hydroxy(pyrrolidin-1-ium-2-yl)methanolate.
What is the SMILES notation for hydroxy(pyrrolidin-1-ium-2-yl)methanolate?
The canonical SMILES for hydroxy(pyrrolidin-1-ium-2-yl)methanolate is [O-]C(O)C1CCC[NH2+]1.
What is the InChIKey of hydroxy(pyrrolidin-1-ium-2-yl)methanolate?
The InChIKey is QFZGTUCLWACZKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10NO2/c7-5(8)4-2-1-3-6-4/h4-7H,1-3H2/q-1/p+1.
What are the key properties of hydroxy(pyrrolidin-1-ium-2-yl)methanolate?
hydroxy(pyrrolidin-1-ium-2-yl)methanolate has a molecular weight of 117.15 g/mol, XLogP of -2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy(pyrrolidin-1-ium-2-yl)methanolate is sourced from PubChem (CID 58952939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).