N-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide

C14H25N3O3 — CID 114945398

IUPACN-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
SMILESCC(=O)NCCNC(=O)C1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C14H25N3O3/c1-9(18)16-6-7-17-12(19)14(15)10-5-4-8-20-11(10)13(14,2)3/h10-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyHRHOBOSDVGJZLD-UHFFFAOYSA-N
MW283.37 g/mol
LogP-0.23
Rot. Bonds4

About N-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide

N-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 114945398) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
PubChem CID114945398
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC NameN-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
SMILESCC(=O)NCCNC(=O)C1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C14H25N3O3/c1-9(18)16-6-7-17-12(19)14(15)10-5-4-8-20-11(10)13(14,2)3/h10-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyHRHOBOSDVGJZLD-UHFFFAOYSA-N
XLogP-0.23
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-(2-cyclopentylethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945528
7-amino-N-(2-ethylsulfonylethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 102611573
7-amino-8,8-dimethyl-N-[2-(methylamino)-2-oxoethyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945312
7-amino-N-(2,2-difluoroethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946451
7-amino-8,8-dimethyl-N-(2-prop-2-ynylsulfanylethyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 106427671
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
6-amino-N-(2-cyclobutylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946658
7-amino-8,8-dimethyl-N-(2,3,3-trimethylbutyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946542
6-amino-N-[2-(methanesulfonamido)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945393
7-amino-N-cyclopentyl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945025
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 N-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide (CID 114945398) is N-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide is CC(=O)NCCNC(=O)C1(N)C2CCCOC2C1(C)C.
What is the InChIKey of N-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide?
The InChIKey is HRHOBOSDVGJZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-9(18)16-6-7-17-12(19)14(15)10-5-4-8-20-11(10)13(14,2)3/h10-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of N-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide?
N-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 283.37 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 114945398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).