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

C8H14N2O2 — CID 106669465

IUPAC3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile
SMILESCC(C#N)CN1CC(O)C(O)C1
InChIInChI=1S/C8H14N2O2/c1-6(2-9)3-10-4-7(11)8(12)5-10/h6-8,11-12H,3-5H2,1H3
InChIKeyOCLBFNBRXSBLNX-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.82
Rot. Bonds2

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

3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile (PubChem CID 106669465) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile
PubChem CID106669465
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile
SMILESCC(C#N)CN1CC(O)C(O)C1
InChIInChI=1S/C8H14N2O2/c1-6(2-9)3-10-4-7(11)8(12)5-10/h6-8,11-12H,3-5H2,1H3
InChIKeyOCLBFNBRXSBLNX-UHFFFAOYSA-N
XLogP-0.82
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile
CID 131060245
3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile
CID 130778622
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile
CID 115559882
3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile
CID 60649366
3-(azetidin-1-yl)-2-methylpropanenitrile
CID 130161753
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylpropanenitrile
CID 81465098
2-methyl-3-thiomorpholin-4-ylpropanenitrile
CID 43174855
(2S)-2-methyl-3-morpholin-4-ylpropanenitrile
CID 39161429
2-methyl-3-(3-phenylpyrrolidin-1-yl)propanenitrile
CID 62131750
methyl 4-(2-cyanopropyl)morpholine-2-carboxylate
CID 115537417
(3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol
CID 124681434
2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetonitrile
CID 115278404

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile (CID 106669465) is 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile is CC(C#N)CN1CC(O)C(O)C1.
What is the InChIKey of 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile?
The InChIKey is OCLBFNBRXSBLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-6(2-9)3-10-4-7(11)8(12)5-10/h6-8,11-12H,3-5H2,1H3.
What are the key properties of 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile?
3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile has a molecular weight of 170.21 g/mol, XLogP of -0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile is sourced from PubChem (CID 106669465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).