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

C16H20F3N3O4 — CID 155849844

IUPAC(3S,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O2.C2HF3O2/c1-2-8-18-12-10-17(14-15-6-4-7-16-14)11-5-3-9-19-13(11)12;3-2(4,5)1(6)7/h2,4,6-7,11-13H,1,3,5,8-10H2;(H,6,7)/t11-,12+,13+;/m1./s1
InChIKeyULTMIBZSZOJTGS-UQGASIHSSA-N
MW375.35 g/mol
LogP2.05
Rot. Bonds4

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

(3S,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155849844) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155849844
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Name(3S,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O2.C2HF3O2/c1-2-8-18-12-10-17(14-15-6-4-7-16-14)11-5-3-9-19-13(11)12;3-2(4,5)1(6)7/h2,4,6-7,11-13H,1,3,5,8-10H2;(H,6,7)/t11-,12+,13+;/m1./s1
InChIKeyULTMIBZSZOJTGS-UQGASIHSSA-N
XLogP2.05
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155849844) is (3S,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is C=CCO[C@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is ULTMIBZSZOJTGS-UQGASIHSSA-N. The full InChI is InChI=1S/C14H19N3O2.C2HF3O2/c1-2-8-18-12-10-17(14-15-6-4-7-16-14)11-5-3-9-19-13(11)12;3-2(4,5)1(6)7/h2,4,6-7,11-13H,1,3,5,8-10H2;(H,6,7)/t11-,12+,13+;/m1./s1.
What are the key properties of (3S,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3S,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 375.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).