tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate

C13H23NO2 — CID 163455770

IUPACtert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate
SMILESCC(C)(C)OC(=O)CC1=CCCCNCC1
InChIInChI=1S/C13H23NO2/c1-13(2,3)16-12(15)10-11-6-4-5-8-14-9-7-11/h6,14H,4-5,7-10H2,1-3H3
InChIKeyBKIQFJFQCZJNQO-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.42
Rot. Bonds2

About tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate

tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate (PubChem CID 163455770) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate
PubChem CID163455770
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate
SMILESCC(C)(C)OC(=O)CC1=CCCCNCC1
InChIInChI=1S/C13H23NO2/c1-13(2,3)16-12(15)10-11-6-4-5-8-14-9-7-11/h6,14H,4-5,7-10H2,1-3H3
InChIKeyBKIQFJFQCZJNQO-UHFFFAOYSA-N
XLogP2.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate?
The IUPAC name of tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate (CID 163455770) is tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate?
The canonical SMILES for tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate is CC(C)(C)OC(=O)CC1=CCCCNCC1.
What is the InChIKey of tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate?
The InChIKey is BKIQFJFQCZJNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2,3)16-12(15)10-11-6-4-5-8-14-9-7-11/h6,14H,4-5,7-10H2,1-3H3.
What are the key properties of tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate?
tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate has a molecular weight of 225.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate is sourced from PubChem (CID 163455770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).