benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

C20H21N3O3S — CID 71615609

IUPACbenzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESC[C@H]1C[C@@]2(C=CC(=O)N2c2cscn2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-15-11-20(8-7-18(24)23(20)17-13-27-14-21-17)9-10-22(15)19(25)26-12-16-5-3-2-4-6-16/h2-8,13-15H,9-12H2,1H3/t15-,20+/m0/s1
InChIKeyGGIGXTKWOIGQCR-MGPUTAFESA-N
MW383.47 g/mol
LogP3.61
Rot. Bonds3

About benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 71615609) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID71615609
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Namebenzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESC[C@H]1C[C@@]2(C=CC(=O)N2c2cscn2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-15-11-20(8-7-18(24)23(20)17-13-27-14-21-17)9-10-22(15)19(25)26-12-16-5-3-2-4-6-16/h2-8,13-15H,9-12H2,1H3/t15-,20+/m0/s1
InChIKeyGGIGXTKWOIGQCR-MGPUTAFESA-N
XLogP3.61
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 58432868
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 130581143
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118798310
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 58432871
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate
CID 58432875
benzyl 4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023009

Frequently Asked Questions

What is the IUPAC name of benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (CID 71615609) is benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is C[C@H]1C[C@@]2(C=CC(=O)N2c2cscn2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is GGIGXTKWOIGQCR-MGPUTAFESA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-15-11-20(8-7-18(24)23(20)17-13-27-14-21-17)9-10-22(15)19(25)26-12-16-5-3-2-4-6-16/h2-8,13-15H,9-12H2,1H3/t15-,20+/m0/s1.
What are the key properties of benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 71615609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).