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

C12H23N3O2 — CID 114246956

IUPACN'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide
SMILESCCCCC(C)C(=O)N1CCCC1C(N)=NO
InChIInChI=1S/C12H23N3O2/c1-3-4-6-9(2)12(16)15-8-5-7-10(15)11(13)14-17/h9-10,17H,3-8H2,1-2H3,(H2,13,14)
InChIKeyKQLWPDMBGALNMN-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.55
Rot. Bonds5

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

N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide (PubChem CID 114246956) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide
PubChem CID114246956
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC NameN'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide
SMILESCCCCC(C)C(=O)N1CCCC1C(N)=NO
InChIInChI=1S/C12H23N3O2/c1-3-4-6-9(2)12(16)15-8-5-7-10(15)11(13)14-17/h9-10,17H,3-8H2,1-2H3,(H2,13,14)
InChIKeyKQLWPDMBGALNMN-UHFFFAOYSA-N
XLogP1.55
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
1-(2-methylhexanoyl)azocane-2-carboxylic acid
CID 114246096
N'-hydroxy-1-pentanoylpyrrolidine-2-carboximidamide
CID 77036233
1-(5-amino-2-methylpentanoyl)pyrrolidine-2-carboxamide
CID 104683570
(2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid
CID 122116642
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
N'-hydroxy-1-propanoylpyrrolidine-2-carboximidamide
CID 77036368
N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide
CID 104521804
N'-hydroxy-1-(4-methylpentanoyl)pyrrolidine-2-carboximidamide
CID 77036265
1-(6-amino-2-methylheptanoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 65290967
(2S)-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid
CID 173144791
N'-hydroxy-1-(3-methoxypropanoyl)pyrrolidine-2-carboximidamide
CID 77036476

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide?
The IUPAC name of N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide (CID 114246956) is N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide is CCCCC(C)C(=O)N1CCCC1C(N)=NO.
What is the InChIKey of N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide?
The InChIKey is KQLWPDMBGALNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-3-4-6-9(2)12(16)15-8-5-7-10(15)11(13)14-17/h9-10,17H,3-8H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide?
N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide has a molecular weight of 241.33 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide is sourced from PubChem (CID 114246956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).