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

C16H23N5O5S — CID 168680541

IUPACtert-butyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(N3CC(CS(N)(=O)=O)CC3=O)nc2C1
InChIInChI=1S/C16H23N5O5S/c1-16(2,3)26-15(23)20-7-11-5-18-14(19-12(11)8-20)21-6-10(4-13(21)22)9-27(17,24)25/h5,10H,4,6-9H2,1-3H3,(H2,17,24,25)
InChIKeyQADWWGSLOHKSLA-UHFFFAOYSA-N
MW397.46 g/mol
LogP0.37
Rot. Bonds3

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

tert-butyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 168680541) has the molecular formula C16H23N5O5S and a molecular weight of 397.46 g/mol. Its IUPAC name is tert-butyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID168680541
Molecular FormulaC16H23N5O5S
Molecular Weight397.46 g/mol
Exact Mass397.14
IUPAC Nametert-butyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(N3CC(CS(N)(=O)=O)CC3=O)nc2C1
InChIInChI=1S/C16H23N5O5S/c1-16(2,3)26-15(23)20-7-11-5-18-14(19-12(11)8-20)21-6-10(4-13(21)22)9-27(17,24)25/h5,10H,4,6-9H2,1-3H3,(H2,17,24,25)
InChIKeyQADWWGSLOHKSLA-UHFFFAOYSA-N
XLogP0.37
TPSA135.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 168701772
tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 168692884
tert-butyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 168503572
tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 168692904
ethyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 168680845
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
tert-butyl 3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168680158
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate
CID 168680548
[1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683300
[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate
CID 174481911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 168680541) is tert-butyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2cnc(N3CC(CS(N)(=O)=O)CC3=O)nc2C1.
What is the InChIKey of tert-butyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is QADWWGSLOHKSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O5S/c1-16(2,3)26-15(23)20-7-11-5-18-14(19-12(11)8-20)21-6-10(4-13(21)22)9-27(17,24)25/h5,10H,4,6-9H2,1-3H3,(H2,17,24,25).
What are the key properties of tert-butyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 168680541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).