[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol

C7H15NO2 — CID 129169333

IUPAC[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol
SMILESC[C@@H]1C[C@@H](C(O)O)N[C@@H]1C
InChIInChI=1S/C7H15NO2/c1-4-3-6(7(9)10)8-5(4)2/h4-10H,3H2,1-2H3/t4-,5-,6+/m1/s1
InChIKeyQBBAQKVGJSCUPY-PBXRRBTRSA-N
MW145.20 g/mol
LogP-0.32
Rot. Bonds1

About [(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol

[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol (PubChem CID 129169333) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is [(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol.

Molecular Properties

Compound Name[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol
PubChem CID129169333
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Name[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol
SMILESC[C@@H]1C[C@@H](C(O)O)N[C@@H]1C
InChIInChI=1S/C7H15NO2/c1-4-3-6(7(9)10)8-5(4)2/h4-10H,3H2,1-2H3/t4-,5-,6+/m1/s1
InChIKeyQBBAQKVGJSCUPY-PBXRRBTRSA-N
XLogP-0.32
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol?
The IUPAC name of [(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol (CID 129169333) is [(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol.
What is the SMILES notation for [(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol?
The canonical SMILES for [(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol is C[C@@H]1C[C@@H](C(O)O)N[C@@H]1C.
What is the InChIKey of [(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol?
The InChIKey is QBBAQKVGJSCUPY-PBXRRBTRSA-N. The full InChI is InChI=1S/C7H15NO2/c1-4-3-6(7(9)10)8-5(4)2/h4-10H,3H2,1-2H3/t4-,5-,6+/m1/s1.
What are the key properties of [(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol?
[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol has a molecular weight of 145.20 g/mol, XLogP of -0.32, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]methanediol is sourced from PubChem (CID 129169333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).