ethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate

C14H29NO4 — CID 10660032

IUPACethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate
SMILESCCOC(=O)C(CNC(C)(C)C)COOC(C)(C)C
InChIInChI=1S/C14H29NO4/c1-8-17-12(16)11(9-15-13(2,3)4)10-18-19-14(5,6)7/h11,15H,8-10H2,1-7H3
InChIKeyPFJFABVQPCCMRE-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.30
Rot. Bonds7

About ethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate

ethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate (PubChem CID 10660032) has the molecular formula C14H29NO4 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate.

Molecular Properties

Compound Nameethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate
PubChem CID10660032
Molecular FormulaC14H29NO4
Molecular Weight275.39 g/mol
Exact Mass275.21
IUPAC Nameethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate
SMILESCCOC(=O)C(CNC(C)(C)C)COOC(C)(C)C
InChIInChI=1S/C14H29NO4/c1-8-17-12(16)11(9-15-13(2,3)4)10-18-19-14(5,6)7/h11,15H,8-10H2,1-7H3
InChIKeyPFJFABVQPCCMRE-UHFFFAOYSA-N
XLogP2.30
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate?
The IUPAC name of ethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate (CID 10660032) is ethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate.
What is the SMILES notation for ethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate?
The canonical SMILES for ethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate is CCOC(=O)C(CNC(C)(C)C)COOC(C)(C)C.
What is the InChIKey of ethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate?
The InChIKey is PFJFABVQPCCMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO4/c1-8-17-12(16)11(9-15-13(2,3)4)10-18-19-14(5,6)7/h11,15H,8-10H2,1-7H3.
What are the key properties of ethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate?
ethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate has a molecular weight of 275.39 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(tert-butylamino)methyl]-3-tert-butylperoxypropanoate is sourced from PubChem (CID 10660032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).