ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate

C21H33BrN4O4S — CID 164540381

IUPACethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)CO[C@@H](C)[C@H]2N[S@](=O)C(C)(C)C
InChIInChI=1S/C21H33BrN4O4S/c1-7-29-19(27)15-18(23-13(2)17(22)24-15)26-10-8-21(9-11-26)12-30-14(3)16(21)25-31(28)20(4,5)6/h14,16,25H,7-12H2,1-6H3/t14-,16+,31+/m0/s1
InChIKeyOSFSEZUVMLBLDS-GOBYHZEFSA-N
MW517.49 g/mol
LogP3.15
Rot. Bonds5

About ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate

ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate (PubChem CID 164540381) has the molecular formula C21H33BrN4O4S and a molecular weight of 517.49 g/mol. Its IUPAC name is ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate
PubChem CID164540381
Molecular FormulaC21H33BrN4O4S
Molecular Weight517.49 g/mol
Exact Mass516.14
IUPAC Nameethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)CO[C@@H](C)[C@H]2N[S@](=O)C(C)(C)C
InChIInChI=1S/C21H33BrN4O4S/c1-7-29-19(27)15-18(23-13(2)17(22)24-15)26-10-8-21(9-11-26)12-30-14(3)16(21)25-31(28)20(4,5)6/h14,16,25H,7-12H2,1-6H3/t14-,16+,31+/m0/s1
InChIKeyOSFSEZUVMLBLDS-GOBYHZEFSA-N
XLogP3.15
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-5-methyl-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylic acid
CID 169081935
N-[8-(5-bromo-6-methylimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 135240953
ethyl 6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate
CID 145442901
[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
CID 171726021
tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146157677
tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146669891
CID 164540384
CID 164540384
ethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate;2-methylpropane
CID 165393321
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazin-2-yl]methanol
CID 134183065
[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(1-methylindol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
CID 171726086
tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 166465289
methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate
CID 178088282

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate?
The IUPAC name of ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate (CID 164540381) is ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate is CCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)CO[C@@H](C)[C@H]2N[S@](=O)C(C)(C)C.
What is the InChIKey of ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate?
The InChIKey is OSFSEZUVMLBLDS-GOBYHZEFSA-N. The full InChI is InChI=1S/C21H33BrN4O4S/c1-7-29-19(27)15-18(23-13(2)17(22)24-15)26-10-8-21(9-11-26)12-30-14(3)16(21)25-31(28)20(4,5)6/h14,16,25H,7-12H2,1-6H3/t14-,16+,31+/m0/s1.
What are the key properties of ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate?
ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate has a molecular weight of 517.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 164540381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).