(2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide

C8H14N4O — CID 163576501

IUPAC(2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NN)N1CCC[C@H]1C#CO
InChIInChI=1S/C8H14N4O/c1-10-8(11-9)12-5-2-3-7(12)4-6-13/h7,13H,2-3,5,9H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeyGDXSSUDNQMXNNS-ZETCQYMHSA-N
MW182.23 g/mol
LogP-0.77
Rot. Bonds

About (2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide

(2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 163576501) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is (2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID163576501
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name(2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NN)N1CCC[C@H]1C#CO
InChIInChI=1S/C8H14N4O/c1-10-8(11-9)12-5-2-3-7(12)4-6-13/h7,13H,2-3,5,9H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeyGDXSSUDNQMXNNS-ZETCQYMHSA-N
XLogP-0.77
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide (CID 163576501) is (2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(\NN)N1CCC[C@H]1C#CO.
What is the InChIKey of (2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is GDXSSUDNQMXNNS-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14N4O/c1-10-8(11-9)12-5-2-3-7(12)4-6-13/h7,13H,2-3,5,9H2,1H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide?
(2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 182.23 g/mol, XLogP of -0.77, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-amino-2-(2-hydroxyethynyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 163576501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).