3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide

C8H17N3O2 — CID 106669808

IUPAC3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN1CC(O)C(O)C1
InChIInChI=1S/C8H17N3O2/c1-5(8(9)10)2-11-3-6(12)7(13)4-11/h5-7,12-13H,2-4H2,1H3,(H3,9,10)
InChIKeyWBIPUCSNOZNZBE-UHFFFAOYSA-N
MW187.24 g/mol
LogP-1.40
Rot. Bonds3

About 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide

3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide (PubChem CID 106669808) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide.

Molecular Properties

Compound Name3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide
PubChem CID106669808
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN1CC(O)C(O)C1
InChIInChI=1S/C8H17N3O2/c1-5(8(9)10)2-11-3-6(12)7(13)4-11/h5-7,12-13H,2-4H2,1H3,(H3,9,10)
InChIKeyWBIPUCSNOZNZBE-UHFFFAOYSA-N
XLogP-1.40
TPSA93.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,3,3-Trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanimidamide
CID 103370713
2-[(3,4-Dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
CID 106669815
2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 113862564
3-[(2-Hydroxy-3-methoxypropyl)-methylamino]-2-methylpropanimidamide
CID 61581730
N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-2-methylpropanimidamide
CID 62941707
N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)butanimidamide
CID 62941886
4-(3-Hydroxypyrrolidin-1-yl)butanimidamide
CID 62943376
3-(3-Hydroxypyrrolidin-1-yl)propanimidamide
CID 62943378
3-(3-Hydroxypyrrolidin-1-yl)pentanimidamide
CID 62943568
3-(3-Hydroxypyrrolidin-1-yl)-2-methylpropanimidamide
CID 62943569
3-(3-Hydroxypyrrolidin-1-yl)butanimidamide
CID 62943570
N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-2-methylpropanimidamide
CID 76981282

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide?
The IUPAC name of 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide (CID 106669808) is 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide.
What is the SMILES notation for 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide?
The canonical SMILES for 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide is [H]/N=C(\N)C(C)CN1CC(O)C(O)C1.
What is the InChIKey of 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide?
The InChIKey is WBIPUCSNOZNZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-5(8(9)10)2-11-3-6(12)7(13)4-11/h5-7,12-13H,2-4H2,1H3,(H3,9,10).
What are the key properties of 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide?
3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide has a molecular weight of 187.24 g/mol, XLogP of -1.40, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide is sourced from PubChem (CID 106669808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).