1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid

C15H22F2N2O4 — CID 175216683

IUPAC1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid
SMILESC=CCOC(=O)C(C)(C)CN1CCC2C1C(F)(F)CN2C(=O)O
InChIInChI=1S/C15H22F2N2O4/c1-4-7-23-12(20)14(2,3)8-18-6-5-10-11(18)15(16,17)9-19(10)13(21)22/h4,10-11H,1,5-9H2,2-3H3,(H,21,22)
InChIKeyJAROOSHIFNCADP-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.81
Rot. Bonds5

About 1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid

1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid (PubChem CID 175216683) has the molecular formula C15H22F2N2O4 and a molecular weight of 332.35 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid
PubChem CID175216683
Molecular FormulaC15H22F2N2O4
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid
SMILESC=CCOC(=O)C(C)(C)CN1CCC2C1C(F)(F)CN2C(=O)O
InChIInChI=1S/C15H22F2N2O4/c1-4-7-23-12(20)14(2,3)8-18-6-5-10-11(18)15(16,17)9-19(10)13(21)22/h4,10-11H,1,5-9H2,2-3H3,(H,21,22)
InChIKeyJAROOSHIFNCADP-UHFFFAOYSA-N
XLogP1.81
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid?
The IUPAC name of 1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid (CID 175216683) is 1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid is C=CCOC(=O)C(C)(C)CN1CCC2C1C(F)(F)CN2C(=O)O.
What is the InChIKey of 1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid?
The InChIKey is JAROOSHIFNCADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2O4/c1-4-7-23-12(20)14(2,3)8-18-6-5-10-11(18)15(16,17)9-19(10)13(21)22/h4,10-11H,1,5-9H2,2-3H3,(H,21,22).
What are the key properties of 1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid?
1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid has a molecular weight of 332.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid is sourced from PubChem (CID 175216683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).