1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate

C15H26N2O4 — CID 59022540

IUPAC1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(N)C(C)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H26N2O4/c1-6-20-13(18)11-7-8-17(9-10(2)12(11)16)14(19)21-15(3,4)5/h10H,6-9,16H2,1-5H3
InChIKeyQNTJLKGVQAUQQZ-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.04
Rot. Bonds2

About 1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate (PubChem CID 59022540) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
PubChem CID59022540
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(N)C(C)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H26N2O4/c1-6-20-13(18)11-7-8-17(9-10(2)12(11)16)14(19)21-15(3,4)5/h10H,6-9,16H2,1-5H3
InChIKeyQNTJLKGVQAUQQZ-UHFFFAOYSA-N
XLogP2.04
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
CID 98047446
1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 176684654
tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate
CID 177302806
1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 67425036
ethyl (3S)-3-methyl-4-oxopiperidine-1-carboxylate
CID 34180905
tert-butyl 3-methyl-4-oxoazepane-1-carboxylate;hydrochloride
CID 133063383
tert-butyl 4-oxo-3-pentan-3-ylpiperidine-1-carboxylate
CID 114451383
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 171074856
1-O-tert-butyl 5-O-ethyl 4-hydroxy-6-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 59255988
[1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium
CID 155732023

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate (CID 59022540) is 1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate is CCOC(=O)C1=C(N)C(C)CN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate?
The InChIKey is QNTJLKGVQAUQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-6-20-13(18)11-7-8-17(9-10(2)12(11)16)14(19)21-15(3,4)5/h10H,6-9,16H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate has a molecular weight of 298.38 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate is sourced from PubChem (CID 59022540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).