benzyl (2S)-2-cyanopyrrolidine-1-carboximidate

C13H15N3O — CID 59412335

IUPACbenzyl (2S)-2-cyanopyrrolidine-1-carboximidate
SMILES[H]/N=C(\OCc1ccccc1)N1CCC[C@H]1C#N
InChIInChI=1S/C13H15N3O/c14-9-12-7-4-8-16(12)13(15)17-10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-8,10H2/b15-13-/t12-/m0/s1
InChIKeyJVXFDMLDGSEKGW-AHAXBBEGSA-N
MW229.28 g/mol
LogP2.13
Rot. Bonds2

About benzyl (2S)-2-cyanopyrrolidine-1-carboximidate

benzyl (2S)-2-cyanopyrrolidine-1-carboximidate (PubChem CID 59412335) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is benzyl (2S)-2-cyanopyrrolidine-1-carboximidate.

Molecular Properties

Compound Namebenzyl (2S)-2-cyanopyrrolidine-1-carboximidate
PubChem CID59412335
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Namebenzyl (2S)-2-cyanopyrrolidine-1-carboximidate
SMILES[H]/N=C(\OCc1ccccc1)N1CCC[C@H]1C#N
InChIInChI=1S/C13H15N3O/c14-9-12-7-4-8-16(12)13(15)17-10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-8,10H2/b15-13-/t12-/m0/s1
InChIKeyJVXFDMLDGSEKGW-AHAXBBEGSA-N
XLogP2.13
TPSA60.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-cyanopyrrolidine-1-carboximidate?
The IUPAC name of benzyl (2S)-2-cyanopyrrolidine-1-carboximidate (CID 59412335) is benzyl (2S)-2-cyanopyrrolidine-1-carboximidate.
What is the SMILES notation for benzyl (2S)-2-cyanopyrrolidine-1-carboximidate?
The canonical SMILES for benzyl (2S)-2-cyanopyrrolidine-1-carboximidate is [H]/N=C(\OCc1ccccc1)N1CCC[C@H]1C#N.
What is the InChIKey of benzyl (2S)-2-cyanopyrrolidine-1-carboximidate?
The InChIKey is JVXFDMLDGSEKGW-AHAXBBEGSA-N. The full InChI is InChI=1S/C13H15N3O/c14-9-12-7-4-8-16(12)13(15)17-10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-8,10H2/b15-13-/t12-/m0/s1.
What are the key properties of benzyl (2S)-2-cyanopyrrolidine-1-carboximidate?
benzyl (2S)-2-cyanopyrrolidine-1-carboximidate has a molecular weight of 229.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-cyanopyrrolidine-1-carboximidate is sourced from PubChem (CID 59412335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).