(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate

C18H23NO5 — CID 3788763

IUPAC(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC2CC3CCC(C2)N3C(C)=O)cc1OC
InChIInChI=1S/C18H23NO5/c1-11(20)19-13-5-6-14(19)10-15(9-13)24-18(21)12-4-7-16(22-2)17(8-12)23-3/h4,7-8,13-15H,5-6,9-10H2,1-3H3
InChIKeyHZEOENYXYFFKIU-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.40
Rot. Bonds4

About (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate

(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate (PubChem CID 3788763) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate
PubChem CID3788763
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC2CC3CCC(C2)N3C(C)=O)cc1OC
InChIInChI=1S/C18H23NO5/c1-11(20)19-13-5-6-14(19)10-15(9-13)24-18(21)12-4-7-16(22-2)17(8-12)23-3/h4,7-8,13-15H,5-6,9-10H2,1-3H3
InChIKeyHZEOENYXYFFKIU-UHFFFAOYSA-N
XLogP2.40
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate?
The IUPAC name of (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate (CID 3788763) is (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate.
What is the SMILES notation for (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate?
The canonical SMILES for (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate is COc1ccc(C(=O)OC2CC3CCC(C2)N3C(C)=O)cc1OC.
What is the InChIKey of (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate?
The InChIKey is HZEOENYXYFFKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-11(20)19-13-5-6-14(19)10-15(9-13)24-18(21)12-4-7-16(22-2)17(8-12)23-3/h4,7-8,13-15H,5-6,9-10H2,1-3H3.
What are the key properties of (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate?
(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate has a molecular weight of 333.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate is sourced from PubChem (CID 3788763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).