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

C17H24ClFN4O2 — CID 155454964

IUPACtert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C)CN(c3nc(Cl)ncc3F)C[C@@]2(C)C1
InChIInChI=1S/C17H24ClFN4O2/c1-15(2,3)25-14(24)23-9-16(4)7-22(8-17(16,5)10-23)12-11(19)6-20-13(18)21-12/h6H,7-10H2,1-5H3/t16-,17+
InChIKeyWUVWRIGAXWLESM-CALCHBBNSA-N
MW370.86 g/mol
LogP3.35
Rot. Bonds1

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

tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 155454964) has the molecular formula C17H24ClFN4O2 and a molecular weight of 370.86 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID155454964
Molecular FormulaC17H24ClFN4O2
Molecular Weight370.86 g/mol
Exact Mass370.16
IUPAC Nametert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C)CN(c3nc(Cl)ncc3F)C[C@@]2(C)C1
InChIInChI=1S/C17H24ClFN4O2/c1-15(2,3)25-14(24)23-9-16(4)7-22(8-17(16,5)10-23)12-11(19)6-20-13(18)21-12/h6H,7-10H2,1-5H3/t16-,17+
InChIKeyWUVWRIGAXWLESM-CALCHBBNSA-N
XLogP3.35
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[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)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 155454964) is tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@]2(C)CN(c3nc(Cl)ncc3F)C[C@@]2(C)C1.
What is the InChIKey of tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is WUVWRIGAXWLESM-CALCHBBNSA-N. The full InChI is InChI=1S/C17H24ClFN4O2/c1-15(2,3)25-14(24)23-9-16(4)7-22(8-17(16,5)10-23)12-11(19)6-20-13(18)21-12/h6H,7-10H2,1-5H3/t16-,17+.
What are the key properties of tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aR,6aS)-2-(2-chloro-5-fluoropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 370.86 g/mol, XLogP of 3.35, 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)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 155454964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).