tert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate

C21H30N4O3S — CID 154968932

IUPACtert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate
SMILESCSc1ncc2c(n1)N(C1CCCCC1)[C@@]1(CCN(C(=O)OC(C)(C)C)C1=O)C2
InChIInChI=1S/C21H30N4O3S/c1-20(2,3)28-19(27)24-11-10-21(17(24)26)12-14-13-22-18(29-4)23-16(14)25(21)15-8-6-5-7-9-15/h13,15H,5-12H2,1-4H3/t21-/m0/s1
InChIKeyAYQSXABZHCIKAL-NRFANRHFSA-N
MW418.56 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate

tert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate (PubChem CID 154968932) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is tert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate
PubChem CID154968932
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Nametert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate
SMILESCSc1ncc2c(n1)N(C1CCCCC1)[C@@]1(CCN(C(=O)OC(C)(C)C)C1=O)C2
InChIInChI=1S/C21H30N4O3S/c1-20(2,3)28-19(27)24-11-10-21(17(24)26)12-14-13-22-18(29-4)23-16(14)25(21)15-8-6-5-7-9-15/h13,15H,5-12H2,1-4H3/t21-/m0/s1
InChIKeyAYQSXABZHCIKAL-NRFANRHFSA-N
XLogP3.80
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate (CID 154968932) is tert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate is CSc1ncc2c(n1)N(C1CCCCC1)[C@@]1(CCN(C(=O)OC(C)(C)C)C1=O)C2.
What is the InChIKey of tert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is AYQSXABZHCIKAL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-20(2,3)28-19(27)24-11-10-21(17(24)26)12-14-13-22-18(29-4)23-16(14)25(21)15-8-6-5-7-9-15/h13,15H,5-12H2,1-4H3/t21-/m0/s1.
What are the key properties of tert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate?
tert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 154968932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).