benzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate

C25H28BrN3O7S — CID 151740201

IUPACbenzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3ccc(Br)cc3)CC1(CO)O2
InChIInChI=1S/C25H28BrN3O7S/c26-20-6-8-21(9-7-20)37(33,34)28-14-22(31)29-16-24(36-25(29,17-28)18-30)10-12-27(13-11-24)23(32)35-15-19-4-2-1-3-5-19/h1-9,30H,10-18H2
InChIKeyRMJBSAMLUWBTFB-UHFFFAOYSA-N
MW594.48 g/mol
LogP2.17
Rot. Bonds5

About benzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate

benzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate (PubChem CID 151740201) has the molecular formula C25H28BrN3O7S and a molecular weight of 594.48 g/mol. Its IUPAC name is benzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate
PubChem CID151740201
Molecular FormulaC25H28BrN3O7S
Molecular Weight594.48 g/mol
Exact Mass593.08
IUPAC Namebenzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3ccc(Br)cc3)CC1(CO)O2
InChIInChI=1S/C25H28BrN3O7S/c26-20-6-8-21(9-7-20)37(33,34)28-14-22(31)29-16-24(36-25(29,17-28)18-30)10-12-27(13-11-24)23(32)35-15-19-4-2-1-3-5-19/h1-9,30H,10-18H2
InChIKeyRMJBSAMLUWBTFB-UHFFFAOYSA-N
XLogP2.17
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246
benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 167708022
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2-oxo-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 165343304
benzyl (2R,3S)-2-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294909
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 86748633
benzyl aziridine-1-carboxylate;silane
CID 158496499
9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69086212

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate (CID 151740201) is benzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3ccc(Br)cc3)CC1(CO)O2.
What is the InChIKey of benzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate?
The InChIKey is RMJBSAMLUWBTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O7S/c26-20-6-8-21(9-7-20)37(33,34)28-14-22(31)29-16-24(36-25(29,17-28)18-30)10-12-27(13-11-24)23(32)35-15-19-4-2-1-3-5-19/h1-9,30H,10-18H2.
What are the key properties of benzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate?
benzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate has a molecular weight of 594.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 151740201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).