2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine

C14H21FN4O2 — CID 134689219

IUPAC2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1CN(c2ncc(F)cn2)[C@H]2COC[C@@H]12
InChIInChI=1S/C14H21FN4O2/c1-18(2)3-4-21-13-7-19(12-9-20-8-11(12)13)14-16-5-10(15)6-17-14/h5-6,11-13H,3-4,7-9H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyBILXRUNQYKEPAR-AGIUHOORSA-N
MW296.35 g/mol
LogP0.40
Rot. Bonds5

About 2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine

2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine (PubChem CID 134689219) has the molecular formula C14H21FN4O2 and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
PubChem CID134689219
Molecular FormulaC14H21FN4O2
Molecular Weight296.35 g/mol
Exact Mass296.16
IUPAC Name2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1CN(c2ncc(F)cn2)[C@H]2COC[C@@H]12
InChIInChI=1S/C14H21FN4O2/c1-18(2)3-4-21-13-7-19(12-9-20-8-11(12)13)14-16-5-10(15)6-17-14/h5-6,11-13H,3-4,7-9H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyBILXRUNQYKEPAR-AGIUHOORSA-N
XLogP0.40
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97386615
5-fluoro-2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidine
CID 128978429
(3R,5S)-3-(cyclopropylmethoxy)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonane
CID 97419933
(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97419963
1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
CID 97420473
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide
CID 97474888
(3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98777189
(3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98777190
5-(5-Fluoropyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 121020713
1-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one
CID 124228469
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine
CID 124229859
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine
CID 124229860

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine (CID 134689219) is 2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine is CN(C)CCO[C@H]1CN(c2ncc(F)cn2)[C@H]2COC[C@@H]12.
What is the InChIKey of 2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is BILXRUNQYKEPAR-AGIUHOORSA-N. The full InChI is InChI=1S/C14H21FN4O2/c1-18(2)3-4-21-13-7-19(12-9-20-8-11(12)13)14-16-5-10(15)6-17-14/h5-6,11-13H,3-4,7-9H2,1-2H3/t11-,12+,13+/m1/s1.
What are the key properties of 2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 296.35 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 134689219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).