butyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate

C15H20BrN5O4 — CID 171550118

IUPACbutyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate
SMILESCCCCOC(=O)N1C[C@]2(C[C@H]1C(N)=O)Cn1nc(Br)cc1NC2=O
InChIInChI=1S/C15H20BrN5O4/c1-2-3-4-25-14(24)20-7-15(6-9(20)12(17)22)8-21-11(18-13(15)23)5-10(16)19-21/h5,9H,2-4,6-8H2,1H3,(H2,17,22)(H,18,23)/t9-,15+/m0/s1
InChIKeyOFHCNRRGWZFEJT-BJOHPYRUSA-N
MW414.26 g/mol
LogP1.08
Rot. Bonds4

About butyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate

butyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate (PubChem CID 171550118) has the molecular formula C15H20BrN5O4 and a molecular weight of 414.26 g/mol. Its IUPAC name is butyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Namebutyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate
PubChem CID171550118
Molecular FormulaC15H20BrN5O4
Molecular Weight414.26 g/mol
Exact Mass413.07
IUPAC Namebutyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate
SMILESCCCCOC(=O)N1C[C@]2(C[C@H]1C(N)=O)Cn1nc(Br)cc1NC2=O
InChIInChI=1S/C15H20BrN5O4/c1-2-3-4-25-14(24)20-7-15(6-9(20)12(17)22)8-21-11(18-13(15)23)5-10(16)19-21/h5,9H,2-4,6-8H2,1H3,(H2,17,22)(H,18,23)/t9-,15+/m0/s1
InChIKeyOFHCNRRGWZFEJT-BJOHPYRUSA-N
XLogP1.08
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate?
The IUPAC name of butyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate (CID 171550118) is butyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for butyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for butyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate is CCCCOC(=O)N1C[C@]2(C[C@H]1C(N)=O)Cn1nc(Br)cc1NC2=O.
What is the InChIKey of butyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate?
The InChIKey is OFHCNRRGWZFEJT-BJOHPYRUSA-N. The full InChI is InChI=1S/C15H20BrN5O4/c1-2-3-4-25-14(24)20-7-15(6-9(20)12(17)22)8-21-11(18-13(15)23)5-10(16)19-21/h5,9H,2-4,6-8H2,1H3,(H2,17,22)(H,18,23)/t9-,15+/m0/s1.
What are the key properties of butyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate?
butyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate has a molecular weight of 414.26 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2'S,6R)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 171550118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).