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

C17H25BrN4O3 — CID 134183285

IUPACethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)CO[C@@H](C)[C@H]2N
InChIInChI=1S/C17H25BrN4O3/c1-4-24-16(23)12-15(20-10(2)14(18)21-12)22-7-5-17(6-8-22)9-25-11(3)13(17)19/h11,13H,4-9,19H2,1-3H3/t11-,13+/m0/s1
InChIKeyZGTYSJHXFIRSLB-WCQYABFASA-N
MW413.32 g/mol
LogP2.06
Rot. Bonds3

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

ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate (PubChem CID 134183285) has the molecular formula C17H25BrN4O3 and a molecular weight of 413.32 g/mol. Its IUPAC name is ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate
PubChem CID134183285
Molecular FormulaC17H25BrN4O3
Molecular Weight413.32 g/mol
Exact Mass412.11
IUPAC Nameethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)CO[C@@H](C)[C@H]2N
InChIInChI=1S/C17H25BrN4O3/c1-4-24-16(23)12-15(20-10(2)14(18)21-12)22-7-5-17(6-8-22)9-25-11(3)13(17)19/h11,13H,4-9,19H2,1-3H3/t11-,13+/m0/s1
InChIKeyZGTYSJHXFIRSLB-WCQYABFASA-N
XLogP2.06
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 52.06
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-bromo-5-methylpyrazine-2-carboxylate?
The IUPAC name of ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate (CID 134183285) is ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazine-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-bromo-5-methylpyrazine-2-carboxylate?
The canonical SMILES for ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate is CCOC(=O)c1nc(Br)c(C)nc1N1CCC2(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-bromo-5-methylpyrazine-2-carboxylate?
The InChIKey is ZGTYSJHXFIRSLB-WCQYABFASA-N. The full InChI is InChI=1S/C17H25BrN4O3/c1-4-24-16(23)12-15(20-10(2)14(18)21-12)22-7-5-17(6-8-22)9-25-11(3)13(17)19/h11,13H,4-9,19H2,1-3H3/t11-,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-bromo-5-methylpyrazine-2-carboxylate?
ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate has a molecular weight of 413.32 g/mol, XLogP of 2.06, 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-bromo-5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 134183285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).