tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C15H20ClFN4O2 — CID 155455295

IUPACtert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3nc(Cl)ncc3F)C[C@@H]2C1
InChIInChI=1S/C15H20ClFN4O2/c1-15(2,3)23-14(22)21-7-9-5-20(6-10(9)8-21)12-11(17)4-18-13(16)19-12/h4,9-10H,5-8H2,1-3H3/t9-,10+
InChIKeyRXSHSOSLCUDMSG-AOOOYVTPSA-N
MW342.80 g/mol
LogP2.57
Rot. Bonds1

About tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 155455295) has the molecular formula C15H20ClFN4O2 and a molecular weight of 342.80 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID155455295
Molecular FormulaC15H20ClFN4O2
Molecular Weight342.80 g/mol
Exact Mass342.13
IUPAC Nametert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3nc(Cl)ncc3F)C[C@@H]2C1
InChIInChI=1S/C15H20ClFN4O2/c1-15(2,3)23-14(22)21-7-9-5-20(6-10(9)8-21)12-11(17)4-18-13(16)19-12/h4,9-10H,5-8H2,1-3H3/t9-,10+
InChIKeyRXSHSOSLCUDMSG-AOOOYVTPSA-N
XLogP2.57
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 155455295) is tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CN(c3nc(Cl)ncc3F)C[C@@H]2C1.
What is the InChIKey of tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is RXSHSOSLCUDMSG-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H20ClFN4O2/c1-15(2,3)23-14(22)21-7-9-5-20(6-10(9)8-21)12-11(17)4-18-13(16)19-12/h4,9-10H,5-8H2,1-3H3/t9-,10+.
What are the key properties of tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 342.80 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 155455295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).