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

C16H21FN4O5S — CID 168675054

IUPACtert-butyl 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(N3CC(CS(=O)(=O)F)CC3=O)nc2C1
InChIInChI=1S/C16H21FN4O5S/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
InChIKeyNTZYGQIUDIRUJG-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.38
Rot. Bonds3

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

tert-butyl 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 168675054) has the molecular formula C16H21FN4O5S and a molecular weight of 400.43 g/mol. Its IUPAC name is tert-butyl 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID168675054
Molecular FormulaC16H21FN4O5S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Nametert-butyl 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(N3CC(CS(=O)(=O)F)CC3=O)nc2C1
InChIInChI=1S/C16H21FN4O5S/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
InChIKeyNTZYGQIUDIRUJG-UHFFFAOYSA-N
XLogP1.38
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.38
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-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 168675054) is tert-butyl 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2cnc(N3CC(CS(=O)(=O)F)CC3=O)nc2C1.
What is the InChIKey of tert-butyl 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is NTZYGQIUDIRUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O5S/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.
What are the key properties of tert-butyl 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 168675054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).