ethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate

C13H20N2O3 — CID 103196676

IUPACethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate
SMILESC=C(CN1CCCC2C(=O)NCC21)C(=O)OCC
InChIInChI=1S/C13H20N2O3/c1-3-18-13(17)9(2)8-15-6-4-5-10-11(15)7-14-12(10)16/h10-11H,2-8H2,1H3,(H,14,16)
InChIKeySPYRYIMVFNGOMJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.32
Rot. Bonds4

About ethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate

ethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate (PubChem CID 103196676) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate
PubChem CID103196676
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate
SMILESC=C(CN1CCCC2C(=O)NCC21)C(=O)OCC
InChIInChI=1S/C13H20N2O3/c1-3-18-13(17)9(2)8-15-6-4-5-10-11(15)7-14-12(10)16/h10-11H,2-8H2,1H3,(H,14,16)
InChIKeySPYRYIMVFNGOMJ-UHFFFAOYSA-N
XLogP0.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate (CID 103196676) is ethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate is C=C(CN1CCCC2C(=O)NCC21)C(=O)OCC.
What is the InChIKey of ethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate?
The InChIKey is SPYRYIMVFNGOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-18-13(17)9(2)8-15-6-4-5-10-11(15)7-14-12(10)16/h10-11H,2-8H2,1H3,(H,14,16).
What are the key properties of ethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate?
ethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 103196676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).