tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate

C20H33NO4 — CID 10991749

IUPACtert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate
SMILESCCOC(=O)C1=C(C2CCCCCN2C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C20H33NO4/c1-5-24-18(22)16-12-9-8-11-15(16)17-13-7-6-10-14-21(17)19(23)25-20(2,3)4/h17H,5-14H2,1-4H3
InChIKeyJFUJZHYLWOUTPK-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.60
Rot. Bonds3

About tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate

tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate (PubChem CID 10991749) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate
PubChem CID10991749
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Nametert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate
SMILESCCOC(=O)C1=C(C2CCCCCN2C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C20H33NO4/c1-5-24-18(22)16-12-9-8-11-15(16)17-13-7-6-10-14-21(17)19(23)25-20(2,3)4/h17H,5-14H2,1-4H3
InChIKeyJFUJZHYLWOUTPK-UHFFFAOYSA-N
XLogP4.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate (CID 10991749) is tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate is CCOC(=O)C1=C(C2CCCCCN2C(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate?
The InChIKey is JFUJZHYLWOUTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4/c1-5-24-18(22)16-12-9-8-11-15(16)17-13-7-6-10-14-21(17)19(23)25-20(2,3)4/h17H,5-14H2,1-4H3.
What are the key properties of tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate?
tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate is sourced from PubChem (CID 10991749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).