N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide

C9H17N3O4S — CID 104521804

IUPACN'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide
SMILESCC(C(=O)N1CCCC1C(N)=NO)S(C)(=O)=O
InChIInChI=1S/C9H17N3O4S/c1-6(17(2,15)16)9(13)12-5-3-4-7(12)8(10)11-14/h6-7,14H,3-5H2,1-2H3,(H2,10,11)
InChIKeyNIDGMDKJQLYJNN-UHFFFAOYSA-N
MW263.32 g/mol
LogP-0.84
Rot. Bonds3

About N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide

N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide (PubChem CID 104521804) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide
PubChem CID104521804
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC NameN'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide
SMILESCC(C(=O)N1CCCC1C(N)=NO)S(C)(=O)=O
InChIInChI=1S/C9H17N3O4S/c1-6(17(2,15)16)9(13)12-5-3-4-7(12)8(10)11-14/h6-7,14H,3-5H2,1-2H3,(H2,10,11)
InChIKeyNIDGMDKJQLYJNN-UHFFFAOYSA-N
XLogP-0.84
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid
CID 103953818
N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide
CID 114246956
(2S)-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid
CID 173144791
N'-hydroxy-1-(4-methylpentanoyl)pyrrolidine-2-carboximidamide
CID 77036265
N'-hydroxy-1-(2-methylsulfonylacetyl)piperidine-2-carboximidamide
CID 77041611
N'-hydroxy-1-propanoylpyrrolidine-2-carboximidamide
CID 77036368
1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 112701185
N'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide
CID 77036440
3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid
CID 102776307
N'-hydroxy-1-(2-methoxyacetyl)pyrrolidine-2-carboximidamide
CID 77035994
N'-hydroxy-1-(4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboximidamide
CID 79163675
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 104520556

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide?
The IUPAC name of N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide (CID 104521804) is N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide is CC(C(=O)N1CCCC1C(N)=NO)S(C)(=O)=O.
What is the InChIKey of N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide?
The InChIKey is NIDGMDKJQLYJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4S/c1-6(17(2,15)16)9(13)12-5-3-4-7(12)8(10)11-14/h6-7,14H,3-5H2,1-2H3,(H2,10,11).
What are the key properties of N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide?
N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide has a molecular weight of 263.32 g/mol, XLogP of -0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide is sourced from PubChem (CID 104521804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).