tert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine

C23H27F2N3O4 — CID 171560513

IUPACtert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESC=CCOC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.CC(C)(C)OC=O
InChIInChI=1S/C18H17F2N3O2.C5H10O2/c1-2-11-24-18(19,20)17-21-14-12-7-3-4-8-13(12)25-15(14)16(22-17)23-9-5-6-10-23;1-5(2,3)7-4-6/h2-4,7-8H,1,5-6,9-11H2;4H,1-3H3
InChIKeySALBIYWRONSAHO-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.19
Rot. Bonds6

About tert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine

tert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 171560513) has the molecular formula C23H27F2N3O4 and a molecular weight of 447.48 g/mol. Its IUPAC name is tert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Nametert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID171560513
Molecular FormulaC23H27F2N3O4
Molecular Weight447.48 g/mol
Exact Mass447.20
IUPAC Nametert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESC=CCOC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.CC(C)(C)OC=O
InChIInChI=1S/C18H17F2N3O2.C5H10O2/c1-2-11-24-18(19,20)17-21-14-12-7-3-4-8-13(12)25-15(14)16(22-17)23-9-5-6-10-23;1-5(2,3)7-4-6/h2-4,7-8H,1,5-6,9-11H2;4H,1-3H3
InChIKeySALBIYWRONSAHO-UHFFFAOYSA-N
XLogP5.19
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of tert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine (CID 171560513) is tert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for tert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for tert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine is C=CCOC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is SALBIYWRONSAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2.C5H10O2/c1-2-11-24-18(19,20)17-21-14-12-7-3-4-8-13(12)25-15(14)16(22-17)23-9-5-6-10-23;1-5(2,3)7-4-6/h2-4,7-8H,1,5-6,9-11H2;4H,1-3H3.
What are the key properties of tert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?
tert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 447.48 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 171560513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).