(3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C13H20N4O3S — CID 97459345

IUPAC(3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1cc(OC)ncn1
InChIInChI=1S/C13H20N4O3S/c1-3-21(18,19)17-7-5-10-11(17)4-6-16(10)12-8-13(20-2)15-9-14-12/h8-11H,3-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyNVWROOSMNCBLAW-WDEREUQCSA-N
MW312.40 g/mol
LogP0.49
Rot. Bonds4

About (3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97459345) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is (3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97459345
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name(3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1cc(OC)ncn1
InChIInChI=1S/C13H20N4O3S/c1-3-21(18,19)17-7-5-10-11(17)4-6-16(10)12-8-13(20-2)15-9-14-12/h8-11H,3-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyNVWROOSMNCBLAW-WDEREUQCSA-N
XLogP0.49
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 97459345) is (3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is CCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1cc(OC)ncn1.
What is the InChIKey of (3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is NVWROOSMNCBLAW-WDEREUQCSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-21(18,19)17-7-5-10-11(17)4-6-16(10)12-8-13(20-2)15-9-14-12/h8-11H,3-7H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 312.40 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97459345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).