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-carboxylic acid

C20H29BrN4O5 — CID 169081935

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 169081935) has the molecular formula C20H29BrN4O5 and a molecular weight of 485.38 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

• Compound Name: 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-carboxylic acid
• PubChem CID: 169081935
• Molecular Formula: C20H29BrN4O5
• Molecular Weight: 485.38 g/mol
• Exact Mass: 484.13
• IUPAC Name: 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-carboxylic acid
• SMILES: Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3NC(=O)OC(C)(C)C)c(C(=O)O)nc1Br
• InChI: InChI=1S/C20H29BrN4O5/c1-11-15(21)23-13(17(26)27)16(22-11)25-8-6-20(7-9-25)10-29-12(2)14(20)24-18(28)30-19(3,4)5/h12,14H,6-10H2,1-5H3,(H,24,28)(H,26,27)/t12-,14+/m0/s1
• InChIKey: JYHDNALLEGVMNZ-GXTWGEPZSA-N
• XLogP: 3.14
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.38
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?

The IUPAC name of 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-carboxylic acid (CID 169081935) is 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-carboxylic acid.

What is the SMILES notation for 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-carboxylic acid?

The canonical SMILES for 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-carboxylic acid is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3NC(=O)OC(C)(C)C)c(C(=O)O)nc1Br.

What is the InChIKey of 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-carboxylic acid?

The InChIKey is JYHDNALLEGVMNZ-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H29BrN4O5/c1-11-15(21)23-13(17(26)27)16(22-11)25-8-6-20(7-9-25)10-29-12(2)14(20)24-18(28)30-19(3,4)5/h12,14H,6-10H2,1-5H3,(H,24,28)(H,26,27)/t12-,14+/m0/s1.

What are the key properties of 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-carboxylic acid?

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-carboxylic acid has a molecular weight of 485.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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-carboxylic acid is sourced from PubChem (CID 169081935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).