N-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide

C11H17N3O3 — CID 115664806

IUPACN-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide
SMILESCC(CC(N)=O)NC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C11H17N3O3/c1-8(6-9(13)15)14-10(16)11(7-12)2-4-17-5-3-11/h8H,2-6H2,1H3,(H2,13,15)(H,14,16)
InChIKeyFMSXBOKMCAAGGG-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.31
Rot. Bonds4

About N-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide

N-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide (PubChem CID 115664806) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is N-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide
PubChem CID115664806
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC NameN-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide
SMILESCC(CC(N)=O)NC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C11H17N3O3/c1-8(6-9(13)15)14-10(16)11(7-12)2-4-17-5-3-11/h8H,2-6H2,1H3,(H2,13,15)(H,14,16)
InChIKeyFMSXBOKMCAAGGG-UHFFFAOYSA-N
XLogP-0.31
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-(3,3-dimethylbutan-2-yl)oxane-4-carboxamide
CID 113234659
1-cyano-N-pentan-2-ylcyclopentane-1-carboxamide
CID 55025382
4-cyano-N-(3-methyl-2-propan-2-ylbutyl)oxane-4-carboxamide
CID 102906074
4-cyano-N-(3-ethylpentan-3-yl)oxane-4-carboxamide
CID 65043131
1-cyano-N-(6-methylheptan-2-yl)cyclopropane-1-carboxamide
CID 80598370
N-butan-2-yl-1-cyanocyclobutane-1-carboxamide
CID 78994718
1-cyano-N-[(2S)-1-hydroxypropan-2-yl]cyclohexane-1-carboxamide
CID 103820750
4-amino-N-(1-cyanopropan-2-yl)oxane-4-carboxamide
CID 115294787
4-cyano-N-[(1-methylcyclopropyl)methyl]oxane-4-carboxamide
CID 103722107
3-[(4-methyloxan-4-yl)methylamino]butanamide
CID 115893031
4-cyano-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]oxane-4-carboxamide
CID 79362624
3-[(3-aminooxolane-3-carbonyl)amino]butanoic acid
CID 64894006

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide?
The IUPAC name of N-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide (CID 115664806) is N-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide.
What is the SMILES notation for N-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide?
The canonical SMILES for N-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide is CC(CC(N)=O)NC(=O)C1(C#N)CCOCC1.
What is the InChIKey of N-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide?
The InChIKey is FMSXBOKMCAAGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(6-9(13)15)14-10(16)11(7-12)2-4-17-5-3-11/h8H,2-6H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of N-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide?
N-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide has a molecular weight of 239.27 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutan-2-yl)-4-cyanooxane-4-carboxamide is sourced from PubChem (CID 115664806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).