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

C22H35BrN4O3S — CID 164540395

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

ethyl 6-bromo-3-[(3S,4R)-4-[(tert-butylsulfanylamino)methyl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate (PubChem CID 164540395) has the molecular formula C22H35BrN4O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is ethyl 6-bromo-3-[(3S,4R)-4-[(tert-butylsulfanylamino)methyl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-3-[(3S,4R)-4-[(tert-butylsulfanylamino)methyl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate
• PubChem CID: 164540395
• Molecular Formula: C22H35BrN4O3S
• Molecular Weight: 515.52 g/mol
• Exact Mass: 514.16
• IUPAC Name: ethyl 6-bromo-3-[(3S,4R)-4-[(tert-butylsulfanylamino)methyl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate
• SMILES: CCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)CO[C@@H](C)[C@H]2CNSC(C)(C)C
• InChI: InChI=1S/C22H35BrN4O3S/c1-7-29-20(28)17-19(25-14(2)18(23)26-17)27-10-8-22(9-11-27)13-30-15(3)16(22)12-24-31-21(4,5)6/h15-16,24H,7-13H2,1-6H3/t15-,16+/m0/s1
• InChIKey: ZHYGBLHRXMSOEW-JKSUJKDBSA-N
• XLogP: 4.38
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-[(3S,4R)-4-[(tert-butylsulfanylamino)methyl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate?

The IUPAC name of ethyl 6-bromo-3-[(3S,4R)-4-[(tert-butylsulfanylamino)methyl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate (CID 164540395) is ethyl 6-bromo-3-[(3S,4R)-4-[(tert-butylsulfanylamino)methyl]-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,4R)-4-[(tert-butylsulfanylamino)methyl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate?

The canonical SMILES for ethyl 6-bromo-3-[(3S,4R)-4-[(tert-butylsulfanylamino)methyl]-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]2CNSC(C)(C)C.

What is the InChIKey of ethyl 6-bromo-3-[(3S,4R)-4-[(tert-butylsulfanylamino)methyl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate?

The InChIKey is ZHYGBLHRXMSOEW-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H35BrN4O3S/c1-7-29-20(28)17-19(25-14(2)18(23)26-17)27-10-8-22(9-11-27)13-30-15(3)16(22)12-24-31-21(4,5)6/h15-16,24H,7-13H2,1-6H3/t15-,16+/m0/s1.

What are the key properties of ethyl 6-bromo-3-[(3S,4R)-4-[(tert-butylsulfanylamino)methyl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate?

ethyl 6-bromo-3-[(3S,4R)-4-[(tert-butylsulfanylamino)methyl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate has a molecular weight of 515.52 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-3-[(3S,4R)-4-[(tert-butylsulfanylamino)methyl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 164540395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).