methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

C15H16N4O4 — CID 162628144

IUPACmethyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1cc3ncccn3n1)C2
InChIInChI=1S/C15H16N4O4/c1-22-14(21)15-8-18(6-10(15)7-23-9-15)13(20)11-5-12-16-3-2-4-19(12)17-11/h2-5,10H,6-9H2,1H3/t10-,15-/m0/s1
InChIKeyPPPRPKLGDJMOFM-BONVTDFDSA-N
MW316.32 g/mol
LogP-0.01
Rot. Bonds2

About methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 162628144) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
PubChem CID162628144
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Namemethyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1cc3ncccn3n1)C2
InChIInChI=1S/C15H16N4O4/c1-22-14(21)15-8-18(6-10(15)7-23-9-15)13(20)11-5-12-16-3-2-4-19(12)17-11/h2-5,10H,6-9H2,1H3/t10-,15-/m0/s1
InChIKeyPPPRPKLGDJMOFM-BONVTDFDSA-N
XLogP-0.01
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate with MolForge

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Related Compounds

methyl (3aS,6aS)-5-(5-methylpyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162626109
[(3S)-3-fluoropyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 139021652
methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 163309462
methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162625602
methyl (3aS,6aS)-5-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162630487
methyl (3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 164690604
methyl (3aS,6aS)-5-[2-(1,3-dihydroisoindol-2-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162626555
methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162638715
methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162629855
methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162638637
methyl (3aS,6aS)-5-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162627912
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 56863896

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (CID 162628144) is methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is COC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1cc3ncccn3n1)C2.
What is the InChIKey of methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is PPPRPKLGDJMOFM-BONVTDFDSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-22-14(21)15-8-18(6-10(15)7-23-9-15)13(20)11-5-12-16-3-2-4-19(12)17-11/h2-5,10H,6-9H2,1H3/t10-,15-/m0/s1.
What are the key properties of methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 316.32 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 162628144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).