ethyl 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-carboxylate

C22H33BrN4O5 — CID 138735023

IUPACethyl 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-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)CO[C@@H](C)[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C22H33BrN4O5/c1-7-30-19(28)15-18(24-13(2)17(23)25-15)27-10-8-22(9-11-27)12-31-14(3)16(22)26-20(29)32-21(4,5)6/h14,16H,7-12H2,1-6H3,(H,26,29)/t14-,16+/m0/s1
InChIKeyDTOWKRRAEQSYLP-GOEBONIOSA-N
MW513.43 g/mol
LogP3.62
Rot. Bonds4

About ethyl 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-carboxylate

ethyl 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-carboxylate (PubChem CID 138735023) has the molecular formula C22H33BrN4O5 and a molecular weight of 513.43 g/mol. Its IUPAC name is ethyl 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-carboxylate.

Molecular Properties

Compound Nameethyl 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-carboxylate
PubChem CID138735023
Molecular FormulaC22H33BrN4O5
Molecular Weight513.43 g/mol
Exact Mass512.16
IUPAC Nameethyl 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-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)CO[C@@H](C)[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C22H33BrN4O5/c1-7-30-19(28)15-18(24-13(2)17(23)25-15)27-10-8-22(9-11-27)12-31-14(3)16(22)26-20(29)32-21(4,5)6/h14,16H,7-12H2,1-6H3,(H,26,29)/t14-,16+/m0/s1
InChIKeyDTOWKRRAEQSYLP-GOEBONIOSA-N
XLogP3.62
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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-carboxylate?
The IUPAC name of ethyl 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-carboxylate (CID 138735023) is ethyl 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-carboxylate.
What is the SMILES notation for ethyl 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-carboxylate?
The canonical SMILES for ethyl 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-carboxylate is CCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)CO[C@@H](C)[C@H]2NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 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-carboxylate?
The InChIKey is DTOWKRRAEQSYLP-GOEBONIOSA-N. The full InChI is InChI=1S/C22H33BrN4O5/c1-7-30-19(28)15-18(24-13(2)17(23)25-15)27-10-8-22(9-11-27)12-31-14(3)16(22)26-20(29)32-21(4,5)6/h14,16H,7-12H2,1-6H3,(H,26,29)/t14-,16+/m0/s1.
What are the key properties of ethyl 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-carboxylate?
ethyl 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-carboxylate has a molecular weight of 513.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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-carboxylate is sourced from PubChem (CID 138735023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).