(4-hydroxy-1-methylpyrrolidin-2-yl)methanediol

C6H13NO3 — CID 21348453

IUPAC(4-hydroxy-1-methylpyrrolidin-2-yl)methanediol
SMILESCN1CC(O)CC1C(O)O
InChIInChI=1S/C6H13NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-6,8-10H,2-3H2,1H3
InChIKeyHFGHGHKIVOLBDH-UHFFFAOYSA-N
MW147.17 g/mol
LogP-1.64
Rot. Bonds1

About (4-hydroxy-1-methylpyrrolidin-2-yl)methanediol

(4-hydroxy-1-methylpyrrolidin-2-yl)methanediol (PubChem CID 21348453) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is (4-hydroxy-1-methylpyrrolidin-2-yl)methanediol.

Molecular Properties

Compound Name(4-hydroxy-1-methylpyrrolidin-2-yl)methanediol
PubChem CID21348453
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name(4-hydroxy-1-methylpyrrolidin-2-yl)methanediol
SMILESCN1CC(O)CC1C(O)O
InChIInChI=1S/C6H13NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-6,8-10H,2-3H2,1H3
InChIKeyHFGHGHKIVOLBDH-UHFFFAOYSA-N
XLogP-1.64
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-1,5-dimethylpyrrolidin-3-ol
CID 59896080
(3R,5S)-1,5-di(propan-2-yl)pyrrolidin-3-ol
CID 99134697
tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 167170201
1-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]ethanone
CID 59918461
(3S,5R)-5-(hydroxymethyl)-1-methylpyrrolidin-3-ol;hydrochloride
CID 133109107
(4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 58820492
(2R,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 58493970
ethane;(3R,5R)-5-(hydroxymethyl)-1-methylpyrrolidin-3-ol
CID 142979346
1-(3-methylbutyl)-5-propan-2-ylpyrrolidin-3-ol
CID 102568692
(2R,4S)-4-hydroxy-1-methylpyrrolidine-2-carboxamide
CID 118191009
(2S,4S)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 118989202
(3aR,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 147950414

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-1-methylpyrrolidin-2-yl)methanediol?
The IUPAC name of (4-hydroxy-1-methylpyrrolidin-2-yl)methanediol (CID 21348453) is (4-hydroxy-1-methylpyrrolidin-2-yl)methanediol.
What is the SMILES notation for (4-hydroxy-1-methylpyrrolidin-2-yl)methanediol?
The canonical SMILES for (4-hydroxy-1-methylpyrrolidin-2-yl)methanediol is CN1CC(O)CC1C(O)O.
What is the InChIKey of (4-hydroxy-1-methylpyrrolidin-2-yl)methanediol?
The InChIKey is HFGHGHKIVOLBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-6,8-10H,2-3H2,1H3.
What are the key properties of (4-hydroxy-1-methylpyrrolidin-2-yl)methanediol?
(4-hydroxy-1-methylpyrrolidin-2-yl)methanediol has a molecular weight of 147.17 g/mol, XLogP of -1.64, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-1-methylpyrrolidin-2-yl)methanediol is sourced from PubChem (CID 21348453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).