tert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate

C27H32F2N4O6 — CID 171560627

IUPACtert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)CCCN(C)C(=O)C(F)(F)c1nc(N2CCC[C@H]2C(=O)OC(C)(C)C)c2oc3ccccc3c2n1
InChIInChI=1S/C27H32F2N4O6/c1-26(2,3)39-23(35)17-11-8-15-33(17)22-21-20(16-10-6-7-12-18(16)38-21)30-24(31-22)27(28,29)25(36)32(4)14-9-13-19(34)37-5/h6-7,10,12,17H,8-9,11,13-15H2,1-5H3/t17-/m0/s1
InChIKeyIERHCTYDQWPFKD-KRWDZBQOSA-N
MW546.57 g/mol
LogP4.19
Rot. Bonds8

About tert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 171560627) has the molecular formula C27H32F2N4O6 and a molecular weight of 546.57 g/mol. Its IUPAC name is tert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate
PubChem CID171560627
Molecular FormulaC27H32F2N4O6
Molecular Weight546.57 g/mol
Exact Mass546.23
IUPAC Nametert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)CCCN(C)C(=O)C(F)(F)c1nc(N2CCC[C@H]2C(=O)OC(C)(C)C)c2oc3ccccc3c2n1
InChIInChI=1S/C27H32F2N4O6/c1-26(2,3)39-23(35)17-11-8-15-33(17)22-21-20(16-10-6-7-12-18(16)38-21)30-24(31-22)27(28,29)25(36)32(4)14-9-13-19(34)37-5/h6-7,10,12,17H,8-9,11,13-15H2,1-5H3/t17-/m0/s1
InChIKeyIERHCTYDQWPFKD-KRWDZBQOSA-N
XLogP4.19
TPSA115.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate (CID 171560627) is tert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate is COC(=O)CCCN(C)C(=O)C(F)(F)c1nc(N2CCC[C@H]2C(=O)OC(C)(C)C)c2oc3ccccc3c2n1.
What is the InChIKey of tert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is IERHCTYDQWPFKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H32F2N4O6/c1-26(2,3)39-23(35)17-11-8-15-33(17)22-21-20(16-10-6-7-12-18(16)38-21)30-24(31-22)27(28,29)25(36)32(4)14-9-13-19(34)37-5/h6-7,10,12,17H,8-9,11,13-15H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 546.57 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[2-[1,1-difluoro-2-[(4-methoxy-4-oxobutyl)-methylamino]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 171560627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).