5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid

C21H22N2O4 — CID 126434653

IUPAC5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(-c2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2)ccc1O
InChIInChI=1S/C21H22N2O4/c24-19-8-7-16(12-18(19)21(26)27)14-3-5-15(6-4-14)20(25)23-11-10-22-9-1-2-17(22)13-23/h3-8,12,17,24H,1-2,9-11,13H2,(H,26,27)/t17-/m0/s1
InChIKeyZUUBSUYAXREZIQ-KRWDZBQOSA-N
MW366.42 g/mol
LogP2.68
Rot. Bonds3

About 5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid

5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid (PubChem CID 126434653) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid
PubChem CID126434653
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(-c2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2)ccc1O
InChIInChI=1S/C21H22N2O4/c24-19-8-7-16(12-18(19)21(26)27)14-3-5-15(6-4-14)20(25)23-11-10-22-9-1-2-17(22)13-23/h3-8,12,17,24H,1-2,9-11,13H2,(H,26,27)/t17-/m0/s1
InChIKeyZUUBSUYAXREZIQ-KRWDZBQOSA-N
XLogP2.68
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid (CID 126434653) is 5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid is O=C(O)c1cc(-c2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2)ccc1O.
What is the InChIKey of 5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid?
The InChIKey is ZUUBSUYAXREZIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-19-8-7-16(12-18(19)21(26)27)14-3-5-15(6-4-14)20(25)23-11-10-22-9-1-2-17(22)13-23/h3-8,12,17,24H,1-2,9-11,13H2,(H,26,27)/t17-/m0/s1.
What are the key properties of 5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid?
5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 126434653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).