(E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid

C13H22N2O2 — CID 79930721

IUPAC(E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid
SMILESCC1CN2CCCCC2CN1C/C=C/C(=O)O
InChIInChI=1S/C13H22N2O2/c1-11-9-15-7-3-2-5-12(15)10-14(11)8-4-6-13(16)17/h4,6,11-12H,2-3,5,7-10H2,1H3,(H,16,17)/b6-4+
InChIKeyOLJLQMOICTWHAR-GQCTYLIASA-N
MW238.33 g/mol
LogP1.19
Rot. Bonds3

About (E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid

(E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid (PubChem CID 79930721) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid
PubChem CID79930721
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name(E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid
SMILESCC1CN2CCCCC2CN1C/C=C/C(=O)O
InChIInChI=1S/C13H22N2O2/c1-11-9-15-7-3-2-5-12(15)10-14(11)8-4-6-13(16)17/h4,6,11-12H,2-3,5,7-10H2,1H3,(H,16,17)/b6-4+
InChIKeyOLJLQMOICTWHAR-GQCTYLIASA-N
XLogP1.19
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
CID 79937996
3,3-dimethyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-one
CID 79943168
4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid
CID 76986901
2-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoic acid
CID 79938635
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-2-one
CID 79943883
propan-2-yl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)acetate
CID 78992574
4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid
CID 77000705
(E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 79930338
2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 115647776
2-ethyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 112734151
1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one
CID 78992321
2-methyl-2-(methylamino)-3-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanamide
CID 79935496

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid (CID 79930721) is (E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid is CC1CN2CCCCC2CN1C/C=C/C(=O)O.
What is the InChIKey of (E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid?
The InChIKey is OLJLQMOICTWHAR-GQCTYLIASA-N. The full InChI is InChI=1S/C13H22N2O2/c1-11-9-15-7-3-2-5-12(15)10-14(11)8-4-6-13(16)17/h4,6,11-12H,2-3,5,7-10H2,1H3,(H,16,17)/b6-4+.
What are the key properties of (E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid?
(E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid has a molecular weight of 238.33 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid is sourced from PubChem (CID 79930721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).