(2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide

C12H23N3O — CID 144904282

IUPAC(2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide
SMILESC/N=C(\N)[C@@H]1CCCN1C(=O)CC(C)(C)C
InChIInChI=1S/C12H23N3O/c1-12(2,3)8-10(16)15-7-5-6-9(15)11(13)14-4/h9H,5-8H2,1-4H3,(H2,13,14)/t9-/m0/s1
InChIKeyAYSRNODWDBEKBP-VIFPVBQESA-N
MW225.34 g/mol
LogP1.40
Rot. Bonds2

About (2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide

(2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide (PubChem CID 144904282) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide
PubChem CID144904282
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide
SMILESC/N=C(\N)[C@@H]1CCCN1C(=O)CC(C)(C)C
InChIInChI=1S/C12H23N3O/c1-12(2,3)8-10(16)15-7-5-6-9(15)11(13)14-4/h9H,5-8H2,1-4H3,(H2,13,14)/t9-/m0/s1
InChIKeyAYSRNODWDBEKBP-VIFPVBQESA-N
XLogP1.40
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide?
The IUPAC name of (2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide (CID 144904282) is (2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide.
What is the SMILES notation for (2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide?
The canonical SMILES for (2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide is C/N=C(\N)[C@@H]1CCCN1C(=O)CC(C)(C)C.
What is the InChIKey of (2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide?
The InChIKey is AYSRNODWDBEKBP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23N3O/c1-12(2,3)8-10(16)15-7-5-6-9(15)11(13)14-4/h9H,5-8H2,1-4H3,(H2,13,14)/t9-/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide?
(2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide has a molecular weight of 225.34 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide is sourced from PubChem (CID 144904282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).