(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C13H17FN4 — CID 97458900

IUPAC(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESC=CCN1CC[C@@H]2[C@@H]1CCN2c1ncc(F)cn1
InChIInChI=1S/C13H17FN4/c1-2-5-17-6-3-12-11(17)4-7-18(12)13-15-8-10(14)9-16-13/h2,8-9,11-12H,1,3-7H2/t11-,12+/m0/s1
InChIKeyRSUKHAWZLPZCOT-NWDGAFQWSA-N
MW248.30 g/mol
LogP1.45
Rot. Bonds3

About (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97458900) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97458900
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC Name(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESC=CCN1CC[C@@H]2[C@@H]1CCN2c1ncc(F)cn1
InChIInChI=1S/C13H17FN4/c1-2-5-17-6-3-12-11(17)4-7-18(12)13-15-8-10(14)9-16-13/h2,8-9,11-12H,1,3-7H2/t11-,12+/m0/s1
InChIKeyRSUKHAWZLPZCOT-NWDGAFQWSA-N
XLogP1.45
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.45
H-Bond Donors ≤ 50
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 (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 97458900) is (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is C=CCN1CC[C@@H]2[C@@H]1CCN2c1ncc(F)cn1.
What is the InChIKey of (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is RSUKHAWZLPZCOT-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17FN4/c1-2-5-17-6-3-12-11(17)4-7-18(12)13-15-8-10(14)9-16-13/h2,8-9,11-12H,1,3-7H2/t11-,12+/m0/s1.
What are the key properties of (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 248.30 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97458900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).