(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate

C16H19NO5 — CID 162923228

IUPAC(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CC3CCC(C2)N3C=O)ccc1O
InChIInChI=1S/C16H19NO5/c1-21-15-6-10(2-5-14(15)19)16(20)22-13-7-11-3-4-12(8-13)17(11)9-18/h2,5-6,9,11-13,19H,3-4,7-8H2,1H3
InChIKeyRRNITVUBDRMHFU-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.71
Rot. Bonds4

About (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate

(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate (PubChem CID 162923228) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate
PubChem CID162923228
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CC3CCC(C2)N3C=O)ccc1O
InChIInChI=1S/C16H19NO5/c1-21-15-6-10(2-5-14(15)19)16(20)22-13-7-11-3-4-12(8-13)17(11)9-18/h2,5-6,9,11-13,19H,3-4,7-8H2,1H3
InChIKeyRRNITVUBDRMHFU-UHFFFAOYSA-N
XLogP1.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate
CID 933171
[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate
CID 67003249
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate
CID 122423267
[2-(4-hydroxy-3-methoxybenzoyl)oxycyclohexyl] 4-hydroxy-3-methoxybenzoate
CID 67411034
(3,3-dimethylcyclopentyl) 4-hydroxy-3-methoxybenzoate
CID 70901489
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride
CID 170900899
[(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722951
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
(3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid
CID 172869902
dimethyl 1-cyclopropyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2169192

Frequently Asked Questions

What is the IUPAC name of (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate?
The IUPAC name of (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate (CID 162923228) is (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OC2CC3CCC(C2)N3C=O)ccc1O.
What is the InChIKey of (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate?
The InChIKey is RRNITVUBDRMHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-21-15-6-10(2-5-14(15)19)16(20)22-13-7-11-3-4-12(8-13)17(11)9-18/h2,5-6,9,11-13,19H,3-4,7-8H2,1H3.
What are the key properties of (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate?
(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate has a molecular weight of 305.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 162923228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).