(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid

C9H14N2O4 — CID 71147140

IUPAC(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1CN2CCC[C@@H]2CN1C(=O)O
InChIInChI=1S/C9H14N2O4/c12-8(13)7-5-10-3-1-2-6(10)4-11(7)9(14)15/h6-7H,1-5H2,(H,12,13)(H,14,15)/t6-,7+/m1/s1
InChIKeyQQXRKDIGSSNWAE-RQJHMYQMSA-N
MW214.22 g/mol
LogP-0.10
Rot. Bonds1

About (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid

(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid (PubChem CID 71147140) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid
PubChem CID71147140
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1CN2CCC[C@@H]2CN1C(=O)O
InChIInChI=1S/C9H14N2O4/c12-8(13)7-5-10-3-1-2-6(10)4-11(7)9(14)15/h6-7H,1-5H2,(H,12,13)(H,14,15)/t6-,7+/m1/s1
InChIKeyQQXRKDIGSSNWAE-RQJHMYQMSA-N
XLogP-0.10
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid?
The IUPAC name of (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid (CID 71147140) is (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid.
What is the SMILES notation for (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid?
The canonical SMILES for (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid is O=C(O)[C@@H]1CN2CCC[C@@H]2CN1C(=O)O.
What is the InChIKey of (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid?
The InChIKey is QQXRKDIGSSNWAE-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14N2O4/c12-8(13)7-5-10-3-1-2-6(10)4-11(7)9(14)15/h6-7H,1-5H2,(H,12,13)(H,14,15)/t6-,7+/m1/s1.
What are the key properties of (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid?
(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid has a molecular weight of 214.22 g/mol, XLogP of -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,3-dicarboxylic acid is sourced from PubChem (CID 71147140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).