tert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate

C16H27NO4 — CID 155716672

IUPACtert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate
SMILESCC(=O)OC/C=C1/CCN(C(=O)OC(C)(C)C)CC(C)C1
InChIInChI=1S/C16H27NO4/c1-12-10-14(7-9-20-13(2)18)6-8-17(11-12)15(19)21-16(3,4)5/h7,12H,6,8-11H2,1-5H3/b14-7-
InChIKeyBVKCJQMKSDHADJ-AUWJEWJLSA-N
MW297.39 g/mol
LogP3.14
Rot. Bonds2

About tert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate

tert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate (PubChem CID 155716672) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate
PubChem CID155716672
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nametert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate
SMILESCC(=O)OC/C=C1/CCN(C(=O)OC(C)(C)C)CC(C)C1
InChIInChI=1S/C16H27NO4/c1-12-10-14(7-9-20-13(2)18)6-8-17(11-12)15(19)21-16(3,4)5/h7,12H,6,8-11H2,1-5H3/b14-7-
InChIKeyBVKCJQMKSDHADJ-AUWJEWJLSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
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CID 70879988
tert-butyl 4-butylidenepiperidine-1-carboxylate
CID 22970158
tert-butyl 4-(2-amino-2-oxoethylidene)piperidine-1-carboxylate
CID 144814934
tert-butyl 4-(3-methoxypropylidene)piperidine-1-carboxylate
CID 143297474
tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061
tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate
CID 145438130
tert-butyl (2S,4Z)-4-(2-hydroxyethylidene)-2-methylpiperidine-1-carboxylate
CID 67459081
tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
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tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate (CID 155716672) is tert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate is CC(=O)OC/C=C1/CCN(C(=O)OC(C)(C)C)CC(C)C1.
What is the InChIKey of tert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate?
The InChIKey is BVKCJQMKSDHADJ-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H27NO4/c1-12-10-14(7-9-20-13(2)18)6-8-17(11-12)15(19)21-16(3,4)5/h7,12H,6,8-11H2,1-5H3/b14-7-.
What are the key properties of tert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate?
tert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5E)-5-(2-acetyloxyethylidene)-3-methylazepane-1-carboxylate is sourced from PubChem (CID 155716672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).