7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide

C14H22N2O2 — CID 114946989

IUPAC7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
SMILESC#CC(C)NC(=O)C1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C14H22N2O2/c1-5-9(2)16-12(17)14(15)10-7-6-8-18-11(10)13(14,3)4/h1,9-11H,6-8,15H2,2-4H3,(H,16,17)
InChIKeySLCUDTCOOVJTQA-UHFFFAOYSA-N
MW250.34 g/mol
LogP0.66
Rot. Bonds2

About 7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide

7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 114946989) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

Compound Name7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
PubChem CID114946989
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
SMILESC#CC(C)NC(=O)C1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C14H22N2O2/c1-5-9(2)16-12(17)14(15)10-7-6-8-18-11(10)13(14,3)4/h1,9-11H,6-8,15H2,2-4H3,(H,16,17)
InChIKeySLCUDTCOOVJTQA-UHFFFAOYSA-N
XLogP0.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide with MolForge

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Related Compounds

7-amino-N-[(1S)-1-cyclopentylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 104985278
7-amino-N-[1-(dimethylamino)-1-oxopropan-2-yl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945432
7-amino-8,8-dimethyl-N-(2-methylbut-3-yn-2-yl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946117
7-amino-N-(4-methoxybutan-2-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946189
7-amino-N-(2,2-difluoroethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946451
7-amino-N-cyclopentyl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945025
7-amino-N-(1-hydroxypentan-3-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946739
7-amino-N-(3-hydroxy-2-methylpropyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946216
7-amino-N-(2-cyclopropylpropyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946645
2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoic acid
CID 114945681
7-amino-8,8-dimethyl-N-(2,3,3-trimethylbutyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946542
7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946670

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide?
The IUPAC name of 7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide (CID 114946989) is 7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide.
What is the SMILES notation for 7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide?
The canonical SMILES for 7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide is C#CC(C)NC(=O)C1(N)C2CCCOC2C1(C)C.
What is the InChIKey of 7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide?
The InChIKey is SLCUDTCOOVJTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-5-9(2)16-12(17)14(15)10-7-6-8-18-11(10)13(14,3)4/h1,9-11H,6-8,15H2,2-4H3,(H,16,17).
What are the key properties of 7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide?
7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 250.34 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 114946989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).