(E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid

C16H17FN2O3 — CID 163394349

IUPAC(E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N2C[C@@H]3CNCC[C@]3(F)C2=O)c1
InChIInChI=1S/C16H17FN2O3/c17-16-6-7-18-9-12(16)10-19(15(16)22)13-3-1-2-11(8-13)4-5-14(20)21/h1-5,8,12,18H,6-7,9-10H2,(H,20,21)/b5-4+/t12-,16+/m0/s1
InChIKeyKWLODKFIVIRLIL-GKNQGBKISA-N
MW304.32 g/mol
LogP1.45
Rot. Bonds3

About (E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 163394349) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is (E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid
PubChem CID163394349
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name(E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N2C[C@@H]3CNCC[C@]3(F)C2=O)c1
InChIInChI=1S/C16H17FN2O3/c17-16-6-7-18-9-12(16)10-19(15(16)22)13-3-1-2-11(8-13)4-5-14(20)21/h1-5,8,12,18H,6-7,9-10H2,(H,20,21)/b5-4+/t12-,16+/m0/s1
InChIKeyKWLODKFIVIRLIL-GKNQGBKISA-N
XLogP1.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid
CID 163394260
4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid
CID 167108035
4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-propan-2-ylbenzoic acid
CID 163394179
4-[(3aR,7aS)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-fluorobenzoic acid
CID 163394305
(E)-3-[3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid
CID 103551548
(E)-3-[3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid
CID 163394233
(E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid
CID 115341036
(E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid
CID 116988470
(E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 109375063
3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid
CID 168633227
(E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid
CID 6543388
3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 3494837

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid (CID 163394349) is (E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(N2C[C@@H]3CNCC[C@]3(F)C2=O)c1.
What is the InChIKey of (E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is KWLODKFIVIRLIL-GKNQGBKISA-N. The full InChI is InChI=1S/C16H17FN2O3/c17-16-6-7-18-9-12(16)10-19(15(16)22)13-3-1-2-11(8-13)4-5-14(20)21/h1-5,8,12,18H,6-7,9-10H2,(H,20,21)/b5-4+/t12-,16+/m0/s1.
What are the key properties of (E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 304.32 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 163394349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).