tert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate

C14H22N2O4 — CID 116662749

IUPACtert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1CC(=O)N2CCCC2C1=O
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-12(18)6-8-15-9-11(17)16-7-4-5-10(16)13(15)19/h10H,4-9H2,1-3H3
InChIKeyHILBMORNPRWBPS-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.55
Rot. Bonds3

About tert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate

tert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate (PubChem CID 116662749) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate
PubChem CID116662749
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nametert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1CC(=O)N2CCCC2C1=O
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-12(18)6-8-15-9-11(17)16-7-4-5-10(16)13(15)19/h10H,4-9H2,1-3H3
InChIKeyHILBMORNPRWBPS-UHFFFAOYSA-N
XLogP0.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate?
The IUPAC name of tert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate (CID 116662749) is tert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate is CC(C)(C)OC(=O)CCN1CC(=O)N2CCCC2C1=O.
What is the InChIKey of tert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate?
The InChIKey is HILBMORNPRWBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,3)20-12(18)6-8-15-9-11(17)16-7-4-5-10(16)13(15)19/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate?
tert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate has a molecular weight of 282.34 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate is sourced from PubChem (CID 116662749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).