tert-butyl 2-ethoxyazocane-1-carboxylate

C14H27NO3 — CID 101126041

IUPACtert-butyl 2-ethoxyazocane-1-carboxylate
SMILESCCOC1CCCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-5-17-12-10-8-6-7-9-11-15(12)13(16)18-14(2,3)4/h12H,5-11H2,1-4H3
InChIKeyBVAXGWLLGJBGKJ-UHFFFAOYSA-N
MW257.37 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl 2-ethoxyazocane-1-carboxylate

tert-butyl 2-ethoxyazocane-1-carboxylate (PubChem CID 101126041) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is tert-butyl 2-ethoxyazocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethoxyazocane-1-carboxylate
PubChem CID101126041
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nametert-butyl 2-ethoxyazocane-1-carboxylate
SMILESCCOC1CCCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-5-17-12-10-8-6-7-9-11-15(12)13(16)18-14(2,3)4/h12H,5-11H2,1-4H3
InChIKeyBVAXGWLLGJBGKJ-UHFFFAOYSA-N
XLogP3.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-ethoxypyrrolidine-1-carboxylate
CID 11171930
ethyl (2S)-2-ethoxypiperidine-1-carboxylate
CID 92983244
tert-butyl 2-methoxypiperidine-1-carboxylate
CID 11424460
tert-butyl 2-butoxypyrrolidine-1-carboxylate
CID 90863874
tert-butyl (2R)-2-prop-2-enoxypyrrolidine-1-carboxylate
CID 59825158
ethyl 2-ethoxypyrrolidine-1-carboxylate
CID 10976224
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl (2R)-2-ethoxypiperazine-1-carboxylate
CID 175607983
tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;methanol
CID 66592390
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl 2-(aminomethyl)azepane-1-carboxylate
CID 44607628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethoxyazocane-1-carboxylate?
The IUPAC name of tert-butyl 2-ethoxyazocane-1-carboxylate (CID 101126041) is tert-butyl 2-ethoxyazocane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethoxyazocane-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethoxyazocane-1-carboxylate is CCOC1CCCCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethoxyazocane-1-carboxylate?
The InChIKey is BVAXGWLLGJBGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-5-17-12-10-8-6-7-9-11-15(12)13(16)18-14(2,3)4/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-ethoxyazocane-1-carboxylate?
tert-butyl 2-ethoxyazocane-1-carboxylate has a molecular weight of 257.37 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethoxyazocane-1-carboxylate is sourced from PubChem (CID 101126041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).