(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate

C17H23NO4 — CID 3069790

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OC2CC3CCC(C2)N3C)c1
InChIInChI=1S/C17H23NO4/c1-18-12-4-5-13(18)9-16(8-12)22-17(19)11-6-14(20-2)10-15(7-11)21-3/h6-7,10,12-13,16H,4-5,8-9H2,1-3H3
InChIKeyQTLOKEVDMMEARP-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.49
Rot. Bonds4

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate (PubChem CID 3069790) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate
PubChem CID3069790
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OC2CC3CCC(C2)N3C)c1
InChIInChI=1S/C17H23NO4/c1-18-12-4-5-13(18)9-16(8-12)22-17(19)11-6-14(20-2)10-15(7-11)21-3/h6-7,10,12-13,16H,4-5,8-9H2,1-3H3
InChIKeyQTLOKEVDMMEARP-UHFFFAOYSA-N
XLogP2.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pervilleine B
CID 44576220
2-Morpholino-1-methylethyl-3,4,5-trimethoxybenzoate
CID 43265
Convolamine
CID 420422
8-Methyl-8-oxido-8-azabicyclo[3.2.1]oct-3-yl 3,4-dimethoxybenzoate
CID 4384008
Merresectine A
CID 11276989
(8-Methyl-8-azabicyclo[3.2.1]oct-3-YL) 3,4-dimethoxybenzoate
CID 933131
Pervilleine A
CID 44576218
Phyllalbine
CID 443007
Benzoic acid, 3,4,5-trimethoxy-, 3-morpholinopropyl ester
CID 43267
Pervilleine F
CID 44576224
3alpha-(3',4',5'-Trimethoxybenzoyloxy)tropane
CID 667778
Cochlearine
CID 261618

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate (CID 3069790) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OC2CC3CCC(C2)N3C)c1.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate?
The InChIKey is QTLOKEVDMMEARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-18-12-4-5-13(18)9-16(8-12)22-17(19)11-6-14(20-2)10-15(7-11)21-3/h6-7,10,12-13,16H,4-5,8-9H2,1-3H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate has a molecular weight of 305.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate is sourced from PubChem (CID 3069790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).