ethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide

C15H33N3O — CID 144634422

IUPACethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide
SMILESC/N=C(\N)[C@@H]1CCCN1C(=O)CC(C)C.CC.CC
InChIInChI=1S/C11H21N3O.2C2H6/c1-8(2)7-10(15)14-6-4-5-9(14)11(12)13-3;2*1-2/h8-9H,4-7H2,1-3H3,(H2,12,13);2*1-2H3/t9-;;/m0../s1
InChIKeySOZGJTGMPWTJOZ-WWPIYYJJSA-N
MW271.45 g/mol
LogP3.06
Rot. Bonds3

About ethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide

ethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide (PubChem CID 144634422) has the molecular formula C15H33N3O and a molecular weight of 271.45 g/mol. Its IUPAC name is ethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide.

Molecular Properties

Compound Nameethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide
PubChem CID144634422
Molecular FormulaC15H33N3O
Molecular Weight271.45 g/mol
Exact Mass271.26
IUPAC Nameethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide
SMILESC/N=C(\N)[C@@H]1CCCN1C(=O)CC(C)C.CC.CC
InChIInChI=1S/C11H21N3O.2C2H6/c1-8(2)7-10(15)14-6-4-5-9(14)11(12)13-3;2*1-2/h8-9H,4-7H2,1-3H3,(H2,12,13);2*1-2H3/t9-;;/m0../s1
InChIKeySOZGJTGMPWTJOZ-WWPIYYJJSA-N
XLogP3.06
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 53.06
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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Related Compounds

N'-(1-propanoylpyrrolidin-3-yl)ethanimidamide
CID 53664312
6-Amino-4-methyl-2-(2-methylpropyl)-2,5-dihydropyrazin-3-one
CID 54225973
N'-[(1-butanoylpyrrolidin-3-yl)methyl]ethanimidamide
CID 54481141
N'-(1-butanoylpyrrolidin-3-yl)ethanimidamide
CID 54570963
1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboximidamide
CID 117825693
1-(2-Amino-3-methylbutanoyl)pyrrolidine-2-carboximidamide
CID 123461039
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboximidamide
CID 129125972
N-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide
CID 134421183
N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-N,3-dimethylbutanamide
CID 134421184
(3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide
CID 144563633
ethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide
CID 144634306
(2S)-1-(3,3-dimethylbutanoyl)-N'-methylpyrrolidine-2-carboximidamide
CID 144904282

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide?
The IUPAC name of ethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide (CID 144634422) is ethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide.
What is the SMILES notation for ethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide?
The canonical SMILES for ethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide is C/N=C(\N)[C@@H]1CCCN1C(=O)CC(C)C.CC.CC.
What is the InChIKey of ethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide?
The InChIKey is SOZGJTGMPWTJOZ-WWPIYYJJSA-N. The full InChI is InChI=1S/C11H21N3O.2C2H6/c1-8(2)7-10(15)14-6-4-5-9(14)11(12)13-3;2*1-2/h8-9H,4-7H2,1-3H3,(H2,12,13);2*1-2H3/t9-;;/m0../s1.
What are the key properties of ethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide?
ethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide has a molecular weight of 271.45 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide is sourced from PubChem (CID 144634422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).