N-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide

C11H18N2O3 — CID 91295514

IUPACN-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide
SMILES[H]/N=C(\CC(=O)NC(=O)C(C)C)C1CCCO1
InChIInChI=1S/C11H18N2O3/c1-7(2)11(15)13-10(14)6-8(12)9-4-3-5-16-9/h7,9,12H,3-6H2,1-2H3,(H,13,14,15)/b12-8+
InChIKeyCDWDFKAYZWHLRI-XYOKQWHBSA-N
MW226.28 g/mol
LogP0.87
Rot. Bonds4

About N-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide

N-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide (PubChem CID 91295514) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is N-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide
PubChem CID91295514
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC NameN-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide
SMILES[H]/N=C(\CC(=O)NC(=O)C(C)C)C1CCCO1
InChIInChI=1S/C11H18N2O3/c1-7(2)11(15)13-10(14)6-8(12)9-4-3-5-16-9/h7,9,12H,3-6H2,1-2H3,(H,13,14,15)/b12-8+
InChIKeyCDWDFKAYZWHLRI-XYOKQWHBSA-N
XLogP0.87
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbutan-2-yl)oxolane-2-carboxamide
CID 17362643
3-methyl-1-(oxolan-2-yl)butan-1-one
CID 23514782
2-methyl-N-(oxolan-2-ylmethylcarbamothioyl)propanamide
CID 19176066
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40531863
N-(6-methylheptan-2-yl)oxolane-2-carboxamide
CID 3653544
(2R)-N-[(2S)-1-hydroxypropan-2-yl]oxolane-2-carboxamide
CID 39236427
N-(2-hydroxypropyl)oxolane-2-carboxamide
CID 43392747
N-[(2R)-2-hydroxypropyl]oxolane-2-carboxamide
CID 83031393
(2S)-N-(1-hydroxy-3-methylbutan-2-yl)oxolane-2-carboxamide
CID 104856123
5-methyl-1-(oxan-2-yl)hexan-1-one
CID 115795492
2-methylpropane-1,3-diol;oxolane-2-carboxylic acid
CID 159609797
(2S)-N-(3-hydroxybutan-2-yl)oxolane-2-carboxamide
CID 130735264

Frequently Asked Questions

What is the IUPAC name of N-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide?
The IUPAC name of N-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide (CID 91295514) is N-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide?
The canonical SMILES for N-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide is [H]/N=C(\CC(=O)NC(=O)C(C)C)C1CCCO1.
What is the InChIKey of N-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide?
The InChIKey is CDWDFKAYZWHLRI-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7(2)11(15)13-10(14)6-8(12)9-4-3-5-16-9/h7,9,12H,3-6H2,1-2H3,(H,13,14,15)/b12-8+.
What are the key properties of N-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide?
N-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide has a molecular weight of 226.28 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-imino-3-(oxolan-2-yl)propanoyl]-2-methylpropanamide is sourced from PubChem (CID 91295514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).