(3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide

C7H12N4O — CID 122467431

IUPAC(3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NC#N)N1CC[C@H](O)C1
InChIInChI=1S/C7H12N4O/c1-9-7(10-5-8)11-3-2-6(12)4-11/h6,12H,2-4H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeyFOIGVIFWQOANNN-LURJTMIESA-N
MW168.20 g/mol
LogP-0.89
Rot. Bonds

About (3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide

(3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 122467431) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is (3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide
PubChem CID122467431
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name(3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NC#N)N1CC[C@H](O)C1
InChIInChI=1S/C7H12N4O/c1-9-7(10-5-8)11-3-2-6(12)4-11/h6,12H,2-4H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeyFOIGVIFWQOANNN-LURJTMIESA-N
XLogP-0.89
TPSA71.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 (3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of (3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide (CID 122467431) is (3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for (3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for (3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide is C/N=C(\NC#N)N1CC[C@H](O)C1.
What is the InChIKey of (3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is FOIGVIFWQOANNN-LURJTMIESA-N. The full InChI is InChI=1S/C7H12N4O/c1-9-7(10-5-8)11-3-2-6(12)4-11/h6,12H,2-4H2,1H3,(H,9,10)/t6-/m0/s1.
What are the key properties of (3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide?
(3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 168.20 g/mol, XLogP of -0.89, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyano-3-hydroxy-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 122467431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).