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

C25H29NO4S — CID 178035558

IUPACbenzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILES[2H]C([2H])([2H])SC1CC2(CCN(C(=O)OCc3ccccc3)[C@H](c3ccc(C(=O)OC)cc3)C2)C1
InChIInChI=1S/C25H29NO4S/c1-29-23(27)20-10-8-19(9-11-20)22-16-25(14-21(15-25)31-2)12-13-26(22)24(28)30-17-18-6-4-3-5-7-18/h3-11,21-22H,12-17H2,1-2H3/t21?,22-,25?/m0/s1/i2D3
InChIKeyFMNXHLOZVXUGOT-FRYQXZENSA-N
MW442.60 g/mol
LogP5.46
Rot. Bonds6

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

benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 178035558) has the molecular formula C25H29NO4S and a molecular weight of 442.60 g/mol. Its IUPAC name is benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID178035558
Molecular FormulaC25H29NO4S
Molecular Weight442.60 g/mol
Exact Mass442.20
IUPAC Namebenzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILES[2H]C([2H])([2H])SC1CC2(CCN(C(=O)OCc3ccccc3)[C@H](c3ccc(C(=O)OC)cc3)C2)C1
InChIInChI=1S/C25H29NO4S/c1-29-23(27)20-10-8-19(9-11-20)22-16-25(14-21(15-25)31-2)12-13-26(22)24(28)30-17-18-6-4-3-5-7-18/h3-11,21-22H,12-17H2,1-2H3/t21?,22-,25?/m0/s1/i2D3
InChIKeyFMNXHLOZVXUGOT-FRYQXZENSA-N
XLogP5.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 178035558) is benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate is [2H]C([2H])([2H])SC1CC2(CCN(C(=O)OCc3ccccc3)[C@H](c3ccc(C(=O)OC)cc3)C2)C1.
What is the InChIKey of benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is FMNXHLOZVXUGOT-FRYQXZENSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-29-23(27)20-10-8-19(9-11-20)22-16-25(14-21(15-25)31-2)12-13-26(22)24(28)30-17-18-6-4-3-5-7-18/h3-11,21-22H,12-17H2,1-2H3/t21?,22-,25?/m0/s1/i2D3.
What are the key properties of benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate?
benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 442.60 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 178035558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).