(8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid

C17H22N2O5 — CID 67025712

IUPAC(8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid
SMILESCC(=O)OC(C(=O)O)c1ccccc1.O=C1CC[C@H]2CNCCN12
InChIInChI=1S/C10H10O4.C7H12N2O/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8;10-7-2-1-6-5-8-3-4-9(6)7/h2-6,9H,1H3,(H,12,13);6,8H,1-5H2/t;6-/m.0/s1
InChIKeyQPWASHWXXSUIOL-ZCMDIHMWSA-N
MW334.37 g/mol
LogP0.96
Rot. Bonds3

About (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid

(8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid (PubChem CID 67025712) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid.

Molecular Properties

Compound Name(8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid
PubChem CID67025712
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid
SMILESCC(=O)OC(C(=O)O)c1ccccc1.O=C1CC[C@H]2CNCCN12
InChIInChI=1S/C10H10O4.C7H12N2O/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8;10-7-2-1-6-5-8-3-4-9(6)7/h2-6,9H,1H3,(H,12,13);6,8H,1-5H2/t;6-/m.0/s1
InChIKeyQPWASHWXXSUIOL-ZCMDIHMWSA-N
XLogP0.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid?
The IUPAC name of (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid (CID 67025712) is (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid.
What is the SMILES notation for (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid?
The canonical SMILES for (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid is CC(=O)OC(C(=O)O)c1ccccc1.O=C1CC[C@H]2CNCCN12.
What is the InChIKey of (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid?
The InChIKey is QPWASHWXXSUIOL-ZCMDIHMWSA-N. The full InChI is InChI=1S/C10H10O4.C7H12N2O/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8;10-7-2-1-6-5-8-3-4-9(6)7/h2-6,9H,1H3,(H,12,13);6,8H,1-5H2/t;6-/m.0/s1.
What are the key properties of (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid?
(8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid has a molecular weight of 334.37 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-acetyloxy-2-phenylacetic acid is sourced from PubChem (CID 67025712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).