3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile

C9H16N2O — CID 131441255

IUPAC3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile
SMILESCC(C)CN1CCC(O)(C#N)C1
InChIInChI=1S/C9H16N2O/c1-8(2)5-11-4-3-9(12,6-10)7-11/h8,12H,3-5,7H2,1-2H3
InChIKeyLKYPWVLQSGPGKQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.60
Rot. Bonds2

About 3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile

3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile (PubChem CID 131441255) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile
PubChem CID131441255
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile
SMILESCC(C)CN1CCC(O)(C#N)C1
InChIInChI=1S/C9H16N2O/c1-8(2)5-11-4-3-9(12,6-10)7-11/h8,12H,3-5,7H2,1-2H3
InChIKeyLKYPWVLQSGPGKQ-UHFFFAOYSA-N
XLogP0.60
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile (CID 131441255) is 3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile is CC(C)CN1CCC(O)(C#N)C1.
What is the InChIKey of 3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile?
The InChIKey is LKYPWVLQSGPGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(2)5-11-4-3-9(12,6-10)7-11/h8,12H,3-5,7H2,1-2H3.
What are the key properties of 3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile?
3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile has a molecular weight of 168.24 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 131441255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).