(2S)-N-benzyl-2-formamidopropan-1-imine oxide

C11H14N2O2 — CID 177384432

IUPAC(2S)-N-benzyl-2-formamidopropan-1-imine oxide
SMILESC[C@@H](/C=[N+](\[O-])Cc1ccccc1)NC=O
InChIInChI=1S/C11H14N2O2/c1-10(12-9-14)7-13(15)8-11-5-3-2-4-6-11/h2-7,9-10H,8H2,1H3,(H,12,14)/b13-7-/t10-/m0/s1
InChIKeyUPNZIRNWNNRSBV-BNDQCTAISA-N
MW206.25 g/mol
LogP0.90
Rot. Bonds5

About (2S)-N-benzyl-2-formamidopropan-1-imine oxide

(2S)-N-benzyl-2-formamidopropan-1-imine oxide (PubChem CID 177384432) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is (2S)-N-benzyl-2-formamidopropan-1-imine oxide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-formamidopropan-1-imine oxide
PubChem CID177384432
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name(2S)-N-benzyl-2-formamidopropan-1-imine oxide
SMILESC[C@@H](/C=[N+](\[O-])Cc1ccccc1)NC=O
InChIInChI=1S/C11H14N2O2/c1-10(12-9-14)7-13(15)8-11-5-3-2-4-6-11/h2-7,9-10H,8H2,1H3,(H,12,14)/b13-7-/t10-/m0/s1
InChIKeyUPNZIRNWNNRSBV-BNDQCTAISA-N
XLogP0.90
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-N-benzyl-2-formamidopropan-1-imine oxide 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 (2S)-N-benzyl-2-formamidopropan-1-imine oxide?
The IUPAC name of (2S)-N-benzyl-2-formamidopropan-1-imine oxide (CID 177384432) is (2S)-N-benzyl-2-formamidopropan-1-imine oxide.
What is the SMILES notation for (2S)-N-benzyl-2-formamidopropan-1-imine oxide?
The canonical SMILES for (2S)-N-benzyl-2-formamidopropan-1-imine oxide is C[C@@H](/C=[N+](\[O-])Cc1ccccc1)NC=O.
What is the InChIKey of (2S)-N-benzyl-2-formamidopropan-1-imine oxide?
The InChIKey is UPNZIRNWNNRSBV-BNDQCTAISA-N. The full InChI is InChI=1S/C11H14N2O2/c1-10(12-9-14)7-13(15)8-11-5-3-2-4-6-11/h2-7,9-10H,8H2,1H3,(H,12,14)/b13-7-/t10-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-formamidopropan-1-imine oxide?
(2S)-N-benzyl-2-formamidopropan-1-imine oxide has a molecular weight of 206.25 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-formamidopropan-1-imine oxide is sourced from PubChem (CID 177384432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).