methyl 6-bromo-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate

C20H29BrN4O5 — CID 146447673

IUPACmethyl 6-bromo-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cnc1N1CCC2(CC1)CO[C@@H](C)[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29BrN4O5/c1-12-15(24-18(27)30-19(2,3)4)20(11-29-12)6-8-25(9-7-20)16-14(17(26)28-5)23-13(21)10-22-16/h10,12,15H,6-9,11H2,1-5H3,(H,24,27)/t12-,15+/m0/s1
InChIKeyJFZQECLUGZAQPH-SWLSCSKDSA-N
MW485.38 g/mol
LogP2.92
Rot. Bonds3

About methyl 6-bromo-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate

methyl 6-bromo-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 146447673) has the molecular formula C20H29BrN4O5 and a molecular weight of 485.38 g/mol. Its IUPAC name is methyl 6-bromo-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 Namemethyl 6-bromo-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate
PubChem CID146447673
Molecular FormulaC20H29BrN4O5
Molecular Weight485.38 g/mol
Exact Mass484.13
IUPAC Namemethyl 6-bromo-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cnc1N1CCC2(CC1)CO[C@@H](C)[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29BrN4O5/c1-12-15(24-18(27)30-19(2,3)4)20(11-29-12)6-8-25(9-7-20)16-14(17(26)28-5)23-13(21)10-22-16/h10,12,15H,6-9,11H2,1-5H3,(H,24,27)/t12-,15+/m0/s1
InChIKeyJFZQECLUGZAQPH-SWLSCSKDSA-N
XLogP2.92
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-bromo-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 methyl 6-bromo-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 methyl 6-bromo-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate (CID 146447673) is methyl 6-bromo-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 methyl 6-bromo-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 methyl 6-bromo-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate is COC(=O)c1nc(Br)cnc1N1CCC2(CC1)CO[C@@H](C)[C@H]2NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-bromo-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 JFZQECLUGZAQPH-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H29BrN4O5/c1-12-15(24-18(27)30-19(2,3)4)20(11-29-12)6-8-25(9-7-20)16-14(17(26)28-5)23-13(21)10-22-16/h10,12,15H,6-9,11H2,1-5H3,(H,24,27)/t12-,15+/m0/s1.
What are the key properties of methyl 6-bromo-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate?
methyl 6-bromo-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 485.38 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-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 146447673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).