2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate

C14H24N2O5 — CID 88917272

IUPAC2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate
SMILESC=CC(=O)NCCOC(=O)NCCOC(=O)C(C)(C)CC
InChIInChI=1S/C14H24N2O5/c1-5-11(17)15-7-10-21-13(19)16-8-9-20-12(18)14(3,4)6-2/h5H,1,6-10H2,2-4H3,(H,15,17)(H,16,19)
InChIKeyWJWIKWYCJJGKLT-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.99
Rot. Bonds9

About 2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate

2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate (PubChem CID 88917272) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate
PubChem CID88917272
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate
SMILESC=CC(=O)NCCOC(=O)NCCOC(=O)C(C)(C)CC
InChIInChI=1S/C14H24N2O5/c1-5-11(17)15-7-10-21-13(19)16-8-9-20-12(18)14(3,4)6-2/h5H,1,6-10H2,2-4H3,(H,15,17)(H,16,19)
InChIKeyWJWIKWYCJJGKLT-UHFFFAOYSA-N
XLogP0.99
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate (CID 88917272) is 2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate is C=CC(=O)NCCOC(=O)NCCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate?
The InChIKey is WJWIKWYCJJGKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-5-11(17)15-7-10-21-13(19)16-8-9-20-12(18)14(3,4)6-2/h5H,1,6-10H2,2-4H3,(H,15,17)(H,16,19).
What are the key properties of 2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate?
2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate has a molecular weight of 300.36 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 88917272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).