[(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone

C13H17N3O3 — CID 131688070

IUPAC[(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2C[C@H]3C[C@H](C)O[C@H]3C2)nc1
InChIInChI=1S/C13H17N3O3/c1-8-3-9-6-16(7-11(9)19-8)13(17)12-14-4-10(18-2)5-15-12/h4-5,8-9,11H,3,6-7H2,1-2H3/t8-,9+,11-/m0/s1
InChIKeyAWMNZQFXIBOHBB-NGZCFLSTSA-N
MW263.30 g/mol
LogP0.73
Rot. Bonds2

About [(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone

[(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone (PubChem CID 131688070) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is [(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone
PubChem CID131688070
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name[(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2C[C@H]3C[C@H](C)O[C@H]3C2)nc1
InChIInChI=1S/C13H17N3O3/c1-8-3-9-6-16(7-11(9)19-8)13(17)12-14-4-10(18-2)5-15-12/h4-5,8-9,11H,3,6-7H2,1-2H3/t8-,9+,11-/m0/s1
InChIKeyAWMNZQFXIBOHBB-NGZCFLSTSA-N
XLogP0.73
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone?
The IUPAC name of [(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone (CID 131688070) is [(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone.
What is the SMILES notation for [(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone?
The canonical SMILES for [(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone is COc1cnc(C(=O)N2C[C@H]3C[C@H](C)O[C@H]3C2)nc1.
What is the InChIKey of [(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone?
The InChIKey is AWMNZQFXIBOHBB-NGZCFLSTSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8-3-9-6-16(7-11(9)19-8)13(17)12-14-4-10(18-2)5-15-12/h4-5,8-9,11H,3,6-7H2,1-2H3/t8-,9+,11-/m0/s1.
What are the key properties of [(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone?
[(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone has a molecular weight of 263.30 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 131688070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).