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

C15H20BrN3O3 — CID 146477638

IUPACmethyl 6-bromo-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cnc1N1CCC2(CC1)CO[C@@H](C)C2
InChIInChI=1S/C15H20BrN3O3/c1-10-7-15(9-22-10)3-5-19(6-4-15)13-12(14(20)21-2)18-11(16)8-17-13/h8,10H,3-7,9H2,1-2H3/t10-/m0/s1
InChIKeyQGIVDKMKSVXOMU-JTQLQIEISA-N
MW370.25 g/mol
LogP2.42
Rot. Bonds2

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

methyl 6-bromo-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate (PubChem CID 146477638) has the molecular formula C15H20BrN3O3 and a molecular weight of 370.25 g/mol. Its IUPAC name is methyl 6-bromo-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate
PubChem CID146477638
Molecular FormulaC15H20BrN3O3
Molecular Weight370.25 g/mol
Exact Mass369.07
IUPAC Namemethyl 6-bromo-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cnc1N1CCC2(CC1)CO[C@@H](C)C2
InChIInChI=1S/C15H20BrN3O3/c1-10-7-15(9-22-10)3-5-19(6-4-15)13-12(14(20)21-2)18-11(16)8-17-13/h8,10H,3-7,9H2,1-2H3/t10-/m0/s1
InChIKeyQGIVDKMKSVXOMU-JTQLQIEISA-N
XLogP2.42
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-bromo-3-[(3S)-3-methyl-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)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-bromo-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate (CID 146477638) is methyl 6-bromo-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate is COC(=O)c1nc(Br)cnc1N1CCC2(CC1)CO[C@@H](C)C2.
What is the InChIKey of methyl 6-bromo-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate?
The InChIKey is QGIVDKMKSVXOMU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20BrN3O3/c1-10-7-15(9-22-10)3-5-19(6-4-15)13-12(14(20)21-2)18-11(16)8-17-13/h8,10H,3-7,9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 6-bromo-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate?
methyl 6-bromo-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate has a molecular weight of 370.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 146477638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).