methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate

C21H28FNO2 — CID 153453882

IUPACmethyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C)CC23CC4CC(CC(C4)C2)C3)c([18F])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/i22-1
InChIKeyWHBZBQCDMWWAPQ-KVTPGWOSSA-N
MW344.46 g/mol
LogP4.26
Rot. Bonds5

About methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate

methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate (PubChem CID 153453882) has the molecular formula C21H28FNO2 and a molecular weight of 344.46 g/mol. Its IUPAC name is methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate
PubChem CID153453882
Molecular FormulaC21H28FNO2
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Namemethyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C)CC23CC4CC(CC(C4)C2)C3)c([18F])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/i22-1
InChIKeyWHBZBQCDMWWAPQ-KVTPGWOSSA-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 ≤ 500344.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate
CID 135357616
methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate
CID 134584699
1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate
CID 160859198
adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride
CID 159043857
methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate
CID 148952862
methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate
CID 146371286
methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate
CID 162444881
N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide
CID 158402463
methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate
CID 69489416
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793
3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
CID 63072987
methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate
CID 117381410

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate?
The IUPAC name of methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate (CID 153453882) is methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate.
What is the SMILES notation for methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate?
The canonical SMILES for methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate is COC(=O)c1ccc(CN(C)CC23CC4CC(CC(C4)C2)C3)c([18F])c1.
What is the InChIKey of methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate?
The InChIKey is WHBZBQCDMWWAPQ-KVTPGWOSSA-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/i22-1.
What are the key properties of methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate?
methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate has a molecular weight of 344.46 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-(18F)fluorobenzoate is sourced from PubChem (CID 153453882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).