ethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate

C29H32N2O8 — CID 170457930

IUPACethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate
SMILESCCOC(=O)C(C)(OCc1ccccc1)C(=O)N1C(=O)C2CCC(OC(C)=O)N2C(=O)C1Cc1ccccc1
InChIInChI=1S/C29H32N2O8/c1-4-37-28(36)29(3,38-18-21-13-9-6-10-14-21)27(35)31-23(17-20-11-7-5-8-12-20)26(34)30-22(25(31)33)15-16-24(30)39-19(2)32/h5-14,22-24H,4,15-18H2,1-3H3
InChIKeyWCZICRNKVXPTKQ-UHFFFAOYSA-N
MW536.58 g/mol
LogP2.39
Rot. Bonds9

About ethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate

ethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate (PubChem CID 170457930) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is ethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate
PubChem CID170457930
Molecular FormulaC29H32N2O8
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Nameethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate
SMILESCCOC(=O)C(C)(OCc1ccccc1)C(=O)N1C(=O)C2CCC(OC(C)=O)N2C(=O)C1Cc1ccccc1
InChIInChI=1S/C29H32N2O8/c1-4-37-28(36)29(3,38-18-21-13-9-6-10-14-21)27(35)31-23(17-20-11-7-5-8-12-20)26(34)30-22(25(31)33)15-16-24(30)39-19(2)32/h5-14,22-24H,4,15-18H2,1-3H3
InChIKeyWCZICRNKVXPTKQ-UHFFFAOYSA-N
XLogP2.39
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate?
The IUPAC name of ethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate (CID 170457930) is ethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate.
What is the SMILES notation for ethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate?
The canonical SMILES for ethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate is CCOC(=O)C(C)(OCc1ccccc1)C(=O)N1C(=O)C2CCC(OC(C)=O)N2C(=O)C1Cc1ccccc1.
What is the InChIKey of ethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate?
The InChIKey is WCZICRNKVXPTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-4-37-28(36)29(3,38-18-21-13-9-6-10-14-21)27(35)31-23(17-20-11-7-5-8-12-20)26(34)30-22(25(31)33)15-16-24(30)39-19(2)32/h5-14,22-24H,4,15-18H2,1-3H3.
What are the key properties of ethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate?
ethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate has a molecular weight of 536.58 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate is sourced from PubChem (CID 170457930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).