ethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate

C14H24N2O4 — CID 114945907

IUPACethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)C1(N)C2CCOC2C1(C)C
InChIInChI=1S/C14H24N2O4/c1-4-19-10(17)5-7-16-12(18)14(15)9-6-8-20-11(9)13(14,2)3/h9,11H,4-8,15H2,1-3H3,(H,16,18)
InChIKeyPDYKMHBRSWXBRW-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.20
Rot. Bonds5

About ethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate

ethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate (PubChem CID 114945907) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate
PubChem CID114945907
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nameethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)C1(N)C2CCOC2C1(C)C
InChIInChI=1S/C14H24N2O4/c1-4-19-10(17)5-7-16-12(18)14(15)9-6-8-20-11(9)13(14,2)3/h9,11H,4-8,15H2,1-3H3,(H,16,18)
InChIKeyPDYKMHBRSWXBRW-UHFFFAOYSA-N
XLogP0.20
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate (CID 114945907) is ethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate is CCOC(=O)CCNC(=O)C1(N)C2CCOC2C1(C)C.
What is the InChIKey of ethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate?
The InChIKey is PDYKMHBRSWXBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-4-19-10(17)5-7-16-12(18)14(15)9-6-8-20-11(9)13(14,2)3/h9,11H,4-8,15H2,1-3H3,(H,16,18).
What are the key properties of ethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate?
ethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate has a molecular weight of 284.36 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate is sourced from PubChem (CID 114945907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).