(3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H16FN3O4 — CID 133110606

IUPAC(3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@]2(C(=O)O)CN(C(=O)c3cc(F)cc(C#N)c3)C[C@@H]2C1=O
InChIInChI=1S/C18H16FN3O4/c1-2-3-21-9-18(17(25)26)10-22(8-14(18)16(21)24)15(23)12-4-11(7-20)5-13(19)6-12/h2,4-6,14H,1,3,8-10H2,(H,25,26)/t14-,18+/m1/s1
InChIKeyWEYXJLQYODOWGR-KDOFPFPSSA-N
MW357.34 g/mol
LogP0.87
Rot. Bonds4

About (3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133110606) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is (3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133110606
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name(3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@]2(C(=O)O)CN(C(=O)c3cc(F)cc(C#N)c3)C[C@@H]2C1=O
InChIInChI=1S/C18H16FN3O4/c1-2-3-21-9-18(17(25)26)10-22(8-14(18)16(21)24)15(23)12-4-11(7-20)5-13(19)6-12/h2,4-6,14H,1,3,8-10H2,(H,25,26)/t14-,18+/m1/s1
InChIKeyWEYXJLQYODOWGR-KDOFPFPSSA-N
XLogP0.87
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133118801
(3aS,6aS)-2-[(4-chlorophenyl)methyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 70725879
(3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3-thiophen-2-ylpropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133139288
(3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 56896960
3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile
CID 138382352
3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]-5-fluorobenzonitrile
CID 135118466
3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-5-fluorobenzonitrile
CID 163313856
3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile
CID 95713207
(3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 70761230
3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile
CID 135097085
3-cyano-5-fluoro-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]benzamide
CID 56908840
5-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156603335

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133110606) is (3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is C=CCN1C[C@]2(C(=O)O)CN(C(=O)c3cc(F)cc(C#N)c3)C[C@@H]2C1=O.
What is the InChIKey of (3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is WEYXJLQYODOWGR-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H16FN3O4/c1-2-3-21-9-18(17(25)26)10-22(8-14(18)16(21)24)15(23)12-4-11(7-20)5-13(19)6-12/h2,4-6,14H,1,3,8-10H2,(H,25,26)/t14-,18+/m1/s1.
What are the key properties of (3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 357.34 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133110606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).