1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate

C13H21NO5 — CID 83670924

IUPAC1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate
SMILESCOC(=O)C1CC(=O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-6-5-10(15)7-9(8-14)11(16)18-4/h9H,5-8H2,1-4H3
InChIKeyXFNUHAKGLCXJIM-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.38
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate (PubChem CID 83670924) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate
PubChem CID83670924
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate
SMILESCOC(=O)C1CC(=O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-6-5-10(15)7-9(8-14)11(16)18-4/h9H,5-8H2,1-4H3
InChIKeyXFNUHAKGLCXJIM-UHFFFAOYSA-N
XLogP1.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid
CID 167587673
5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 23291151
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470
1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 135135275
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423
1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
CID 97135989
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
tert-butyl 3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 76644324
4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 168692885
methyl 1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692906
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate (CID 83670924) is 1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate is COC(=O)C1CC(=O)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate?
The InChIKey is XFNUHAKGLCXJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-6-5-10(15)7-9(8-14)11(16)18-4/h9H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate is sourced from PubChem (CID 83670924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).