4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one

C9H11NO4 — CID 135578005

IUPAC4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one
SMILESCOC1OC(=O)C(C2=NCCC2)=C1O
InChIInChI=1S/C9H11NO4/c1-13-9-7(11)6(8(12)14-9)5-3-2-4-10-5/h9,11H,2-4H2,1H3
InChIKeyNEDTVEORLVCKNP-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.56
Rot. Bonds2

About 4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one

4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one (PubChem CID 135578005) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one
PubChem CID135578005
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one
SMILESCOC1OC(=O)C(C2=NCCC2)=C1O
InChIInChI=1S/C9H11NO4/c1-13-9-7(11)6(8(12)14-9)5-3-2-4-10-5/h9,11H,2-4H2,1H3
InChIKeyNEDTVEORLVCKNP-UHFFFAOYSA-N
XLogP0.56
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one?
The IUPAC name of 4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one (CID 135578005) is 4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one.
What is the SMILES notation for 4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one?
The canonical SMILES for 4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one is COC1OC(=O)C(C2=NCCC2)=C1O.
What is the InChIKey of 4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one?
The InChIKey is NEDTVEORLVCKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-13-9-7(11)6(8(12)14-9)5-3-2-4-10-5/h9,11H,2-4H2,1H3.
What are the key properties of 4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one?
4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one has a molecular weight of 197.19 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-2-methoxy-2H-furan-5-one is sourced from PubChem (CID 135578005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).