(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C18H23NO4 — CID 163036892

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC2CC3CCC(C2)N3C)cc1O
InChIInChI=1S/C18H23NO4/c1-19-13-5-6-14(19)11-15(10-13)23-18(21)8-4-12-3-7-17(22-2)16(20)9-12/h3-4,7-9,13-15,20H,5-6,10-11H2,1-2H3
InChIKeyQSJHMPNQOYLERU-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.58
Rot. Bonds4

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 163036892) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID163036892
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC2CC3CCC(C2)N3C)cc1O
InChIInChI=1S/C18H23NO4/c1-19-13-5-6-14(19)11-15(10-13)23-18(21)8-4-12-3-7-17(22-2)16(20)9-12/h3-4,7-9,13-15,20H,5-6,10-11H2,1-2H3
InChIKeyQSJHMPNQOYLERU-UHFFFAOYSA-N
XLogP2.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 73188470
[(2S,4S,9aS)-4-(3-hydroxy-4-methoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 102209320
[(2S,4S,9aS)-4-(3-hydroxy-4-methoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162897300
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021
[(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 162877119
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate
CID 933171
2-piperidin-4-ylpropan-2-yl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 155075540
[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163193144
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
[(1R,5S,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 162895756
CID 132548194
CID 132548194
sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 66849635

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 163036892) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OC2CC3CCC(C2)N3C)cc1O.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is QSJHMPNQOYLERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-19-13-5-6-14(19)11-15(10-13)23-18(21)8-4-12-3-7-17(22-2)16(20)9-12/h3-4,7-9,13-15,20H,5-6,10-11H2,1-2H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 317.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 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-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163036892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).