ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate

C16H23BrN4O3 — CID 138553353

IUPACethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)cnc1N1CCC2(CC1)CO[C@@H](C)[C@H]2N
InChIInChI=1S/C16H23BrN4O3/c1-3-23-15(22)12-14(19-8-11(17)20-12)21-6-4-16(5-7-21)9-24-10(2)13(16)18/h8,10,13H,3-7,9,18H2,1-2H3/t10-,13+/m0/s1
InChIKeyQBAACZRGJSQYDE-GXFFZTMASA-N
MW399.29 g/mol
LogP1.75
Rot. Bonds3

About ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate

ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate (PubChem CID 138553353) has the molecular formula C16H23BrN4O3 and a molecular weight of 399.29 g/mol. Its IUPAC name is ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate
PubChem CID138553353
Molecular FormulaC16H23BrN4O3
Molecular Weight399.29 g/mol
Exact Mass398.10
IUPAC Nameethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)cnc1N1CCC2(CC1)CO[C@@H](C)[C@H]2N
InChIInChI=1S/C16H23BrN4O3/c1-3-23-15(22)12-14(19-8-11(17)20-12)21-6-4-16(5-7-21)9-24-10(2)13(16)18/h8,10,13H,3-7,9,18H2,1-2H3/t10-,13+/m0/s1
InChIKeyQBAACZRGJSQYDE-GXFFZTMASA-N
XLogP1.75
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate?
The IUPAC name of ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate (CID 138553353) is ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate.
What is the SMILES notation for ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate?
The canonical SMILES for ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate is CCOC(=O)c1nc(Br)cnc1N1CCC2(CC1)CO[C@@H](C)[C@H]2N.
What is the InChIKey of ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate?
The InChIKey is QBAACZRGJSQYDE-GXFFZTMASA-N. The full InChI is InChI=1S/C16H23BrN4O3/c1-3-23-15(22)12-14(19-8-11(17)20-12)21-6-4-16(5-7-21)9-24-10(2)13(16)18/h8,10,13H,3-7,9,18H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate?
ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate has a molecular weight of 399.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate is sourced from PubChem (CID 138553353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).