(3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C15H21FN2O2 — CID 131680994

IUPAC(3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESC=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)C1CC(F)C1
InChIInChI=1S/C15H21FN2O2/c1-2-6-17-13-5-7-18(12(13)3-4-14(17)19)15(20)10-8-11(16)9-10/h2,10-13H,1,3-9H2/t10?,11?,12-,13-/m1/s1
InChIKeyZZCKQXJAQFXHGR-FIYWTHMPSA-N
MW280.34 g/mol
LogP1.51
Rot. Bonds3

About (3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 131680994) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is (3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID131680994
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name(3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESC=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)C1CC(F)C1
InChIInChI=1S/C15H21FN2O2/c1-2-6-17-13-5-7-18(12(13)3-4-14(17)19)15(20)10-8-11(16)9-10/h2,10-13H,1,3-9H2/t10?,11?,12-,13-/m1/s1
InChIKeyZZCKQXJAQFXHGR-FIYWTHMPSA-N
XLogP1.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Related Compounds

(3aR,7aR)-1-(5-methylfuran-2-carbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379262
(3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379263
(3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379267
(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422947
2-[(2S)-5-oxo-1-prop-2-enylpyrrolidin-2-yl]acetyl chloride
CID 57184729
(3aS,7aS)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460755
(3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97402359
(3aR,7aR)-1-[(5-methylthiophen-2-yl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379252
4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131650360
(5S)-1,5-bis(prop-2-enyl)pyrrolidin-2-one
CID 11286664
(5S,6R)-5-hydroxy-6-methyl-1-prop-2-enylpiperidin-2-one
CID 118169161
(3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124813186

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 131680994) is (3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)C1CC(F)C1.
What is the InChIKey of (3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is ZZCKQXJAQFXHGR-FIYWTHMPSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-2-6-17-13-5-7-18(12(13)3-4-14(17)19)15(20)10-8-11(16)9-10/h2,10-13H,1,3-9H2/t10?,11?,12-,13-/m1/s1.
What are the key properties of (3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 280.34 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 131680994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).