(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C16H19F4N3O4 — CID 155853779

IUPAC(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18FN3O2.C2HF3O2/c1-2-5-19-12-9-18(11-4-3-6-20-13(11)12)14-16-7-10(15)8-17-14;3-2(4,5)1(6)7/h2,7-8,11-13H,1,3-6,9H2;(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyAKBNSSVPVIQAEN-GMSSCWEGSA-N
MW393.34 g/mol
LogP2.19
Rot. Bonds4

About (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155853779) has the molecular formula C16H19F4N3O4 and a molecular weight of 393.34 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155853779
Molecular FormulaC16H19F4N3O4
Molecular Weight393.34 g/mol
Exact Mass393.13
IUPAC Name(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18FN3O2.C2HF3O2/c1-2-5-19-12-9-18(11-4-3-6-20-13(11)12)14-16-7-10(15)8-17-14;3-2(4,5)1(6)7/h2,7-8,11-13H,1,3-6,9H2;(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyAKBNSSVPVIQAEN-GMSSCWEGSA-N
XLogP2.19
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155853779) is (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is C=CCO[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is AKBNSSVPVIQAEN-GMSSCWEGSA-N. The full InChI is InChI=1S/C14H18FN3O2.C2HF3O2/c1-2-5-19-12-9-18(11-4-3-6-20-13(11)12)14-16-7-10(15)8-17-14;3-2(4,5)1(6)7/h2,7-8,11-13H,1,3-6,9H2;(H,6,7)/t11-,12-,13+;/m1./s1.
What are the key properties of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 393.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).