(1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid

C8H14N2O2 — CID 11480691

IUPAC(1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid
SMILESO=C(O)[C@H]1NCCN2CCC[C@@H]12
InChIInChI=1S/C8H14N2O2/c11-8(12)7-6-2-1-4-10(6)5-3-9-7/h6-7,9H,1-5H2,(H,11,12)/t6-,7-/m0/s1
InChIKeyFSIAAOSGUNXNSN-BQBZGAKWSA-N
MW170.21 g/mol
LogP-0.49
Rot. Bonds1

About (1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid

(1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid (PubChem CID 11480691) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid.

Molecular Properties

Compound Name(1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid
PubChem CID11480691
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name(1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid
SMILESO=C(O)[C@H]1NCCN2CCC[C@@H]12
InChIInChI=1S/C8H14N2O2/c11-8(12)7-6-2-1-4-10(6)5-3-9-7/h6-7,9H,1-5H2,(H,11,12)/t6-,7-/m0/s1
InChIKeyFSIAAOSGUNXNSN-BQBZGAKWSA-N
XLogP-0.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid?
The IUPAC name of (1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid (CID 11480691) is (1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid.
What is the SMILES notation for (1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid?
The canonical SMILES for (1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid is O=C(O)[C@H]1NCCN2CCC[C@@H]12.
What is the InChIKey of (1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid?
The InChIKey is FSIAAOSGUNXNSN-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14N2O2/c11-8(12)7-6-2-1-4-10(6)5-3-9-7/h6-7,9H,1-5H2,(H,11,12)/t6-,7-/m0/s1.
What are the key properties of (1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid?
(1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of -0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid is sourced from PubChem (CID 11480691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).