tert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C15H19FN4O5S — CID 168713458

IUPACtert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(N3CC(S(=O)(=O)F)CC3=O)nc2C1
InChIInChI=1S/C15H19FN4O5S/c1-15(2,3)25-14(22)19-6-9-5-17-13(18-11(9)8-19)20-7-10(4-12(20)21)26(16,23)24/h5,10H,4,6-8H2,1-3H3
InChIKeyPAABILKGKXRAFC-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.13
Rot. Bonds2

About tert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 168713458) has the molecular formula C15H19FN4O5S and a molecular weight of 386.41 g/mol. Its IUPAC name is tert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID168713458
Molecular FormulaC15H19FN4O5S
Molecular Weight386.41 g/mol
Exact Mass386.11
IUPAC Nametert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(N3CC(S(=O)(=O)F)CC3=O)nc2C1
InChIInChI=1S/C15H19FN4O5S/c1-15(2,3)25-14(22)19-6-9-5-17-13(18-11(9)8-19)20-7-10(4-12(20)21)26(16,23)24/h5,10H,4,6-8H2,1-3H3
InChIKeyPAABILKGKXRAFC-UHFFFAOYSA-N
XLogP1.13
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 168713458) is tert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2cnc(N3CC(S(=O)(=O)F)CC3=O)nc2C1.
What is the InChIKey of tert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is PAABILKGKXRAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O5S/c1-15(2,3)25-14(22)19-6-9-5-17-13(18-11(9)8-19)20-7-10(4-12(20)21)26(16,23)24/h5,10H,4,6-8H2,1-3H3.
What are the key properties of tert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 168713458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).