1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C11H18N2O3 — CID 107507591

IUPAC1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOCC(=O)CN1CCCC2C(=O)NCC21
InChIInChI=1S/C11H18N2O3/c1-16-7-8(14)6-13-4-2-3-9-10(13)5-12-11(9)15/h9-10H,2-7H2,1H3,(H,12,15)
InChIKeyWCSJPPVNENEGRV-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.59
Rot. Bonds4

About 1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 107507591) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID107507591
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOCC(=O)CN1CCCC2C(=O)NCC21
InChIInChI=1S/C11H18N2O3/c1-16-7-8(14)6-13-4-2-3-9-10(13)5-12-11(9)15/h9-10H,2-7H2,1H3,(H,12,15)
InChIKeyWCSJPPVNENEGRV-UHFFFAOYSA-N
XLogP-0.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196944
1-(2-oxo-3-phenylpropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196938
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one
CID 107507157
1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196929
1-(4-oxopentyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196988
1-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196984
1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196939
1-[2-(ethylaminomethyl)prop-2-enyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197909
1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196954
(4aR,7aS)-1-(2-fluoroethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 127004412
1-(2-aminopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196213
ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate
CID 103196686

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 107507591) is 1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is COCC(=O)CN1CCCC2C(=O)NCC21.
What is the InChIKey of 1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is WCSJPPVNENEGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-16-7-8(14)6-13-4-2-3-9-10(13)5-12-11(9)15/h9-10H,2-7H2,1H3,(H,12,15).
What are the key properties of 1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 226.28 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 107507591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).