methyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate

C13H22N2O3 — CID 178087683

IUPACmethyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate
SMILESCCC(=O)C(C(=O)OC)N1CCCC2NCCC21
InChIInChI=1S/C13H22N2O3/c1-3-11(16)12(13(17)18-2)15-8-4-5-9-10(15)6-7-14-9/h9-10,12,14H,3-8H2,1-2H3
InChIKeyNGIUFDSNKXSWTP-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.33
Rot. Bonds4

About methyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate

methyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate (PubChem CID 178087683) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate
PubChem CID178087683
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate
SMILESCCC(=O)C(C(=O)OC)N1CCCC2NCCC21
InChIInChI=1S/C13H22N2O3/c1-3-11(16)12(13(17)18-2)15-8-4-5-9-10(15)6-7-14-9/h9-10,12,14H,3-8H2,1-2H3
InChIKeyNGIUFDSNKXSWTP-UHFFFAOYSA-N
XLogP0.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate?
The IUPAC name of methyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate (CID 178087683) is methyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate.
What is the SMILES notation for methyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate?
The canonical SMILES for methyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate is CCC(=O)C(C(=O)OC)N1CCCC2NCCC21.
What is the InChIKey of methyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate?
The InChIKey is NGIUFDSNKXSWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-11(16)12(13(17)18-2)15-8-4-5-9-10(15)6-7-14-9/h9-10,12,14H,3-8H2,1-2H3.
What are the key properties of methyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate?
methyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate has a molecular weight of 254.33 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl)-3-oxopentanoate is sourced from PubChem (CID 178087683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).