1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate

C13H21NO5 — CID 97032423

IUPAC1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-7-5-9(11(16)18-4)10(15)6-8-14/h9H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyXLRCAKOWVBJGHA-SECBINFHSA-N
MW271.31 g/mol
LogP1.38
Rot. Bonds1

About 1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate (PubChem CID 97032423) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
PubChem CID97032423
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-7-5-9(11(16)18-4)10(15)6-8-14/h9H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyXLRCAKOWVBJGHA-SECBINFHSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride
CID 133062275
tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate
CID 124523417
1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 46941587
tert-butyl (3R)-3-[(1R)-1-hydroxy-2-methylpropyl]-4-oxopiperidine-1-carboxylate
CID 11975533
tert-butyl 3-(cyclobutanecarbonyl)-4-oxopiperidine-1-carboxylate
CID 121435468
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470
1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate
CID 83670924
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-3-carboxylate
CID 70943313
methyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate
CID 84579588

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate (CID 97032423) is 1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate is COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate?
The InChIKey is XLRCAKOWVBJGHA-SECBINFHSA-N. The full InChI is InChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-7-5-9(11(16)18-4)10(15)6-8-14/h9H,5-8H2,1-4H3/t9-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-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 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate is sourced from PubChem (CID 97032423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).