benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate

C23H26FNO3 — CID 118639806

IUPACbenzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOc1ccc(F)c(C2CC3(CCN(C(=O)OCc4ccccc4)CC3)C2)c1
InChIInChI=1S/C23H26FNO3/c1-27-19-7-8-21(24)20(13-19)18-14-23(15-18)9-11-25(12-10-23)22(26)28-16-17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-16H2,1H3
InChIKeyXQQXYUBQPYRZCL-UHFFFAOYSA-N
MW383.46 g/mol
LogP5.13
Rot. Bonds4

About benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate

benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 118639806) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID118639806
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Namebenzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOc1ccc(F)c(C2CC3(CCN(C(=O)OCc4ccccc4)CC3)C2)c1
InChIInChI=1S/C23H26FNO3/c1-27-19-7-8-21(24)20(13-19)18-14-23(15-18)9-11-25(12-10-23)22(26)28-16-17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-16H2,1H3
InChIKeyXQQXYUBQPYRZCL-UHFFFAOYSA-N
XLogP5.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412
benzyl 2-(2-hydroxyethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324856
benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 86748633
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 171988343
benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 153291098
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-(4-methoxyphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 101123268
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600745

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 118639806) is benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate is COc1ccc(F)c(C2CC3(CCN(C(=O)OCc4ccccc4)CC3)C2)c1.
What is the InChIKey of benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is XQQXYUBQPYRZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-27-19-7-8-21(24)20(13-19)18-14-23(15-18)9-11-25(12-10-23)22(26)28-16-17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-16H2,1H3.
What are the key properties of benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 383.46 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 118639806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).