tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C33H36FN3O5 — CID 147406695

IUPACtert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN1CC2(C1)OC(=O)c1ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)c(F)c3)cc12
InChIInChI=1S/C33H36FN3O5/c1-32(2,3)42-31(40)37-24-9-7-23(13-24)29(37)28(38)12-19(16-35)11-22-6-5-21(15-27(22)34)20-8-10-25-26(14-20)33(41-30(25)39)17-36(4)18-33/h5-6,8,10,14-15,19,23-24,29H,7,9,11-13,17-18H2,1-4H3/t19-,23+,24-,29+/m1/s1
InChIKeyDPUOFRAUFZLPTP-JGGGJJGUSA-N
MW573.67 g/mol
LogP5.23
Rot. Bonds6

About tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 147406695) has the molecular formula C33H36FN3O5 and a molecular weight of 573.67 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID147406695
Molecular FormulaC33H36FN3O5
Molecular Weight573.67 g/mol
Exact Mass573.26
IUPAC Nametert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN1CC2(C1)OC(=O)c1ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)c(F)c3)cc12
InChIInChI=1S/C33H36FN3O5/c1-32(2,3)42-31(40)37-24-9-7-23(13-24)29(37)28(38)12-19(16-35)11-22-6-5-21(15-27(22)34)20-8-10-25-26(14-20)33(41-30(25)39)17-36(4)18-33/h5-6,8,10,14-15,19,23-24,29H,7,9,11-13,17-18H2,1-4H3/t19-,23+,24-,29+/m1/s1
InChIKeyDPUOFRAUFZLPTP-JGGGJJGUSA-N
XLogP5.23
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 147406695) is tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CN1CC2(C1)OC(=O)c1ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)c(F)c3)cc12.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DPUOFRAUFZLPTP-JGGGJJGUSA-N. The full InChI is InChI=1S/C33H36FN3O5/c1-32(2,3)42-31(40)37-24-9-7-23(13-24)29(37)28(38)12-19(16-35)11-22-6-5-21(15-27(22)34)20-8-10-25-26(14-20)33(41-30(25)39)17-36(4)18-33/h5-6,8,10,14-15,19,23-24,29H,7,9,11-13,17-18H2,1-4H3/t19-,23+,24-,29+/m1/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 573.67 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 147406695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).