(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

C14H18FN3O2 — CID 97366146

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
SMILESC=CCO[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C14H18FN3O2/c1-2-5-19-12-9-18(11-4-3-6-20-13(11)12)14-16-7-10(15)8-17-14/h2,7-8,11-13H,1,3-6,9H2/t11-,12-,13+/m1/s1
InChIKeyNHHZNADWHWLKGU-UPJWGTAASA-N
MW279.31 g/mol
LogP1.55
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

(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 (PubChem CID 97366146) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 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.

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
PubChem CID97366146
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
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
SMILESC=CCO[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C14H18FN3O2/c1-2-5-19-12-9-18(11-4-3-6-20-13(11)12)14-16-7-10(15)8-17-14/h2,7-8,11-13H,1,3-6,9H2/t11-,12-,13+/m1/s1
InChIKeyNHHZNADWHWLKGU-UPJWGTAASA-N
XLogP1.55
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 with MolForge

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

Launch Full Analysis

Related Compounds

(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366194
2-[[(7R,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine
CID 125184210
2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
CID 97364824
(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97364830
(3R,3aS,7aR)-3-(cyclopropylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366166
(3R,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366185
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97460269
(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461513
(3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461547
2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine
CID 124800582
2-[[(3R,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
CID 124811184
(3R,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124869353

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?
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 (CID 97366146) 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.
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?
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 is C=CCO[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@@H]21.
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?
The InChIKey is NHHZNADWHWLKGU-UPJWGTAASA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-2-5-19-12-9-18(11-4-3-6-20-13(11)12)14-16-7-10(15)8-17-14/h2,7-8,11-13H,1,3-6,9H2/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?
(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 has a molecular weight of 279.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 97366146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).