methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate

C21H28FNO2 — CID 135357616

IUPACmethyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C)CC23CC4CC(CC(C4)C2)C3)c(F)c1
InChIInChI=1S/C21H28FNO2/c1-23(12-18-4-3-17(8-19(18)22)20(24)25-2)13-21-9-14-5-15(10-21)7-16(6-14)11-21/h3-4,8,14-16H,5-7,9-13H2,1-2H3
InChIKeyWHBZBQCDMWWAPQ-UHFFFAOYSA-N
MW345.46 g/mol
LogP4.26
Rot. Bonds5

About methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate

methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate (PubChem CID 135357616) has the molecular formula C21H28FNO2 and a molecular weight of 345.46 g/mol. Its IUPAC name is methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate
PubChem CID135357616
Molecular FormulaC21H28FNO2
Molecular Weight345.46 g/mol
Exact Mass345.21
IUPAC Namemethyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C)CC23CC4CC(CC(C4)C2)C3)c(F)c1
InChIInChI=1S/C21H28FNO2/c1-23(12-18-4-3-17(8-19(18)22)20(24)25-2)13-21-9-14-5-15(10-21)7-16(6-14)11-21/h3-4,8,14-16H,5-7,9-13H2,1-2H3
InChIKeyWHBZBQCDMWWAPQ-UHFFFAOYSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate (CID 135357616) is methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate is COC(=O)c1ccc(CN(C)CC23CC4CC(CC(C4)C2)C3)c(F)c1.
What is the InChIKey of methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate?
The InChIKey is WHBZBQCDMWWAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO2/c1-23(12-18-4-3-17(8-19(18)22)20(24)25-2)13-21-9-14-5-15(10-21)7-16(6-14)11-21/h3-4,8,14-16H,5-7,9-13H2,1-2H3.
What are the key properties of methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate?
methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate has a molecular weight of 345.46 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate is sourced from PubChem (CID 135357616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).