butyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate

C13H25N3O2 — CID 98742978

IUPACbutyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCCCCOC(=O)N1CCN2CCN(C)C[C@H]2C1
InChIInChI=1S/C13H25N3O2/c1-3-4-9-18-13(17)16-8-7-15-6-5-14(2)10-12(15)11-16/h12H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyQVWNSYMPCFFNLV-LBPRGKRZSA-N
MW255.36 g/mol
LogP0.85
Rot. Bonds3

About butyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate

butyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 98742978) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is butyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namebutyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID98742978
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Namebutyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCCCCOC(=O)N1CCN2CCN(C)C[C@H]2C1
InChIInChI=1S/C13H25N3O2/c1-3-4-9-18-13(17)16-8-7-15-6-5-14(2)10-12(15)11-16/h12H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyQVWNSYMPCFFNLV-LBPRGKRZSA-N
XLogP0.85
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of butyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate (CID 98742978) is butyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for butyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for butyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate is CCCCOC(=O)N1CCN2CCN(C)C[C@H]2C1.
What is the InChIKey of butyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is QVWNSYMPCFFNLV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-3-4-9-18-13(17)16-8-7-15-6-5-14(2)10-12(15)11-16/h12H,3-11H2,1-2H3/t12-/m0/s1.
What are the key properties of butyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
butyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 98742978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).