4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate

C15H21NO4 — CID 134581727

IUPAC4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate
SMILESCCNCOC(=O)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-5-16-10-19-13(17)11-6-8-12(9-7-11)14(18)20-15(2,3)4/h6-9,16H,5,10H2,1-4H3
InChIKeyQYVCFIXLXNUNLL-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.37
Rot. Bonds5

About 4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate

4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate (PubChem CID 134581727) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate
PubChem CID134581727
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate
SMILESCCNCOC(=O)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-5-16-10-19-13(17)11-6-8-12(9-7-11)14(18)20-15(2,3)4/h6-9,16H,5,10H2,1-4H3
InChIKeyQYVCFIXLXNUNLL-UHFFFAOYSA-N
XLogP2.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
CID 57370866
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
tert-butyl 4-(hydroxycarbamoyl)benzoate
CID 164566523
tert-butyl 4-formamidobenzoate
CID 22291289
tert-butyl 4-[amino(dihydroxy)methyl]benzoate
CID 144609982
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
CID 53392914

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate (CID 134581727) is 4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate is CCNCOC(=O)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate?
The InChIKey is QYVCFIXLXNUNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-16-10-19-13(17)11-6-8-12(9-7-11)14(18)20-15(2,3)4/h6-9,16H,5,10H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate?
4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate has a molecular weight of 279.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 134581727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).