2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate

C13H25NO4 — CID 112588000

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate
SMILESCCNC1COCC1C(=O)OCCOC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-14-11-9-16-8-10(11)12(15)17-6-7-18-13(2,3)4/h10-11,14H,5-9H2,1-4H3
InChIKeyBHXOQKWGXZSUPS-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.97
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate

2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate (PubChem CID 112588000) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate
PubChem CID112588000
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate
SMILESCCNC1COCC1C(=O)OCCOC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-14-11-9-16-8-10(11)12(15)17-6-7-18-13(2,3)4/h10-11,14H,5-9H2,1-4H3
InChIKeyBHXOQKWGXZSUPS-UHFFFAOYSA-N
XLogP0.97
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate (CID 112588000) is 2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate is CCNC1COCC1C(=O)OCCOC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate?
The InChIKey is BHXOQKWGXZSUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-14-11-9-16-8-10(11)12(15)17-6-7-18-13(2,3)4/h10-11,14H,5-9H2,1-4H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate?
2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl 4-(ethylamino)oxolane-3-carboxylate is sourced from PubChem (CID 112588000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).