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

C12H20N2O2 — CID 79937996

IUPAC(E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
SMILESCC1CN2CCCC2CN1C/C=C/C(=O)O
InChIInChI=1S/C12H20N2O2/c1-10-8-14-7-2-4-11(14)9-13(10)6-3-5-12(15)16/h3,5,10-11H,2,4,6-9H2,1H3,(H,15,16)/b5-3+
InChIKeySFABHLVKZLTITF-HWKANZROSA-N
MW224.30 g/mol
LogP0.80
Rot. Bonds3

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

(E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid (PubChem CID 79937996) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
PubChem CID79937996
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
SMILESCC1CN2CCCC2CN1C/C=C/C(=O)O
InChIInChI=1S/C12H20N2O2/c1-10-8-14-7-2-4-11(14)9-13(10)6-3-5-12(15)16/h3,5,10-11H,2,4,6-9H2,1H3,(H,15,16)/b5-3+
InChIKeySFABHLVKZLTITF-HWKANZROSA-N
XLogP0.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.80
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-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid
CID 79930721
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
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
2-ethyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 112734151
(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-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol
CID 115824235
4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid
CID 76986901
4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid
CID 77000705
4-(2-ethylpyrrolidin-1-yl)but-2-enoic acid
CID 76940947
(3R)-2-[3-(4-methoxyphenyl)prop-2-enyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 171320323
2-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]acetic acid
CID 105346114

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
The IUPAC name of (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) is (E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid is CC1CN2CCCC2CN1C/C=C/C(=O)O.
What is the InChIKey of (E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
The InChIKey is SFABHLVKZLTITF-HWKANZROSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-10-8-14-7-2-4-11(14)9-13(10)6-3-5-12(15)16/h3,5,10-11H,2,4,6-9H2,1H3,(H,15,16)/b5-3+.
What are the key properties of (E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
(E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid has a molecular weight of 224.30 g/mol, XLogP of 0.80, 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-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid is sourced from PubChem (CID 79937996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).