1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile

C9H16N2O — CID 129031334

IUPAC1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile
SMILESCC(C)(C)N1CCC(O)(C#N)C1
InChIInChI=1S/C9H16N2O/c1-8(2,3)11-5-4-9(12,6-10)7-11/h12H,4-5,7H2,1-3H3
InChIKeyCRXDVEMPZWWBHP-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.75
Rot. Bonds

About 1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile

1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile (PubChem CID 129031334) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile
PubChem CID129031334
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile
SMILESCC(C)(C)N1CCC(O)(C#N)C1
InChIInChI=1S/C9H16N2O/c1-8(2,3)11-5-4-9(12,6-10)7-11/h12H,4-5,7H2,1-3H3
InChIKeyCRXDVEMPZWWBHP-UHFFFAOYSA-N
XLogP0.75
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile?
The IUPAC name of 1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile (CID 129031334) is 1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile?
The canonical SMILES for 1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile is CC(C)(C)N1CCC(O)(C#N)C1.
What is the InChIKey of 1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile?
The InChIKey is CRXDVEMPZWWBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(2,3)11-5-4-9(12,6-10)7-11/h12H,4-5,7H2,1-3H3.
What are the key properties of 1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile?
1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile has a molecular weight of 168.24 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-hydroxypyrrolidine-3-carbonitrile is sourced from PubChem (CID 129031334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).