benzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate

C25H25F2NO5 — CID 176842294

IUPACbenzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CC3(CCN2C(=O)OCc2ccccc2)CC(=O)C3)c(C(F)F)c1
InChIInChI=1S/C25H25F2NO5/c1-32-23(30)17-7-8-19(20(11-17)22(26)27)21-14-25(12-18(29)13-25)9-10-28(21)24(31)33-15-16-5-3-2-4-6-16/h2-8,11,21-22H,9-10,12-15H2,1H3/t21-/m0/s1
InChIKeyPOZWHYDTHNJCFP-NRFANRHFSA-N
MW457.47 g/mol
LogP5.23
Rot. Bonds5

About benzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate

benzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 176842294) has the molecular formula C25H25F2NO5 and a molecular weight of 457.47 g/mol. Its IUPAC name is benzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID176842294
Molecular FormulaC25H25F2NO5
Molecular Weight457.47 g/mol
Exact Mass457.17
IUPAC Namebenzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CC3(CCN2C(=O)OCc2ccccc2)CC(=O)C3)c(C(F)F)c1
InChIInChI=1S/C25H25F2NO5/c1-32-23(30)17-7-8-19(20(11-17)22(26)27)21-14-25(12-18(29)13-25)9-10-28(21)24(31)33-15-16-5-3-2-4-6-16/h2-8,11,21-22H,9-10,12-15H2,1H3/t21-/m0/s1
InChIKeyPOZWHYDTHNJCFP-NRFANRHFSA-N
XLogP5.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178035558
benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
benzyl 4-oxo-2-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 156889648
benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate
CID 155793169
2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid
CID 69043234
benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
CID 90040827
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
benzyl 4-ethoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 155892626
3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid
CID 125457017
benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 66621283
benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate
CID 164586237

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of benzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate (CID 176842294) is benzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for benzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for benzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate is COC(=O)c1ccc([C@@H]2CC3(CCN2C(=O)OCc2ccccc2)CC(=O)C3)c(C(F)F)c1.
What is the InChIKey of benzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is POZWHYDTHNJCFP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25F2NO5/c1-32-23(30)17-7-8-19(20(11-17)22(26)27)21-14-25(12-18(29)13-25)9-10-28(21)24(31)33-15-16-5-3-2-4-6-16/h2-8,11,21-22H,9-10,12-15H2,1H3/t21-/m0/s1.
What are the key properties of benzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate?
benzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 457.47 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-6-[2-(difluoromethyl)-4-methoxycarbonylphenyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 176842294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).