tert-butyl 3-acetyloxyazepane-1-carboxylate

C13H23NO4 — CID 162415739

IUPACtert-butyl 3-acetyloxyazepane-1-carboxylate
SMILESCC(=O)OC1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-10(15)17-11-7-5-6-8-14(9-11)12(16)18-13(2,3)4/h11H,5-9H2,1-4H3
InChIKeyNRZLVWQVJXNUDH-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.34
Rot. Bonds1

About tert-butyl 3-acetyloxyazepane-1-carboxylate

tert-butyl 3-acetyloxyazepane-1-carboxylate (PubChem CID 162415739) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 3-acetyloxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetyloxyazepane-1-carboxylate
PubChem CID162415739
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl 3-acetyloxyazepane-1-carboxylate
SMILESCC(=O)OC1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-10(15)17-11-7-5-6-8-14(9-11)12(16)18-13(2,3)4/h11H,5-9H2,1-4H3
InChIKeyNRZLVWQVJXNUDH-UHFFFAOYSA-N
XLogP2.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate
CID 163505560
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl (3R)-3-(trifluoromethoxy)piperidine-1-carboxylate
CID 97109495
tert-butyl 3-iodoazocane-1-carboxylate
CID 170622521
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355
tert-butyl 3-(methylideneamino)oxypiperidine-1-carboxylate
CID 88575354
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 154710918
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl (3R)-3-ethynylazepane-1-carboxylate
CID 124677357

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyloxyazepane-1-carboxylate?
The IUPAC name of tert-butyl 3-acetyloxyazepane-1-carboxylate (CID 162415739) is tert-butyl 3-acetyloxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-acetyloxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-acetyloxyazepane-1-carboxylate is CC(=O)OC1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-acetyloxyazepane-1-carboxylate?
The InChIKey is NRZLVWQVJXNUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-10(15)17-11-7-5-6-8-14(9-11)12(16)18-13(2,3)4/h11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-acetyloxyazepane-1-carboxylate?
tert-butyl 3-acetyloxyazepane-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyloxyazepane-1-carboxylate is sourced from PubChem (CID 162415739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).