tert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate

C39H54F2N2O4 — CID 58294317

IUPACtert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate
SMILESCC(CC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C)c1ccc(-c2ccc(C3CCC([C@@H]4C[C@H](F)CN4C(=O)OC(C)(C)C)C3)cc2)cc1
InChIInChI=1S/C39H54F2N2O4/c1-25(8-19-34-21-32(40)23-42(34)36(44)46-38(2,3)4)26-9-11-27(12-10-26)28-13-15-29(16-14-28)30-17-18-31(20-30)35-22-33(41)24-43(35)37(45)47-39(5,6)7/h9-16,25,30-35H,8,17-24H2,1-7H3/t25?,30?,31?,32-,33-,34+,35-/m0/s1
InChIKeySVDITRKETBYXST-ULWHCDRGSA-N
MW652.87 g/mol
LogP9.82
Rot. Bonds7

About tert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate (PubChem CID 58294317) has the molecular formula C39H54F2N2O4 and a molecular weight of 652.87 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate
PubChem CID58294317
Molecular FormulaC39H54F2N2O4
Molecular Weight652.87 g/mol
Exact Mass652.41
IUPAC Nametert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate
SMILESCC(CC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C)c1ccc(-c2ccc(C3CCC([C@@H]4C[C@H](F)CN4C(=O)OC(C)(C)C)C3)cc2)cc1
InChIInChI=1S/C39H54F2N2O4/c1-25(8-19-34-21-32(40)23-42(34)36(44)46-38(2,3)4)26-9-11-27(12-10-26)28-13-15-29(16-14-28)30-17-18-31(20-30)35-22-33(41)24-43(35)37(45)47-39(5,6)7/h9-16,25,30-35H,8,17-24H2,1-7H3/t25?,30?,31?,32-,33-,34+,35-/m0/s1
InChIKeySVDITRKETBYXST-ULWHCDRGSA-N
XLogP9.82
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.87
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate
CID 134849352
Tert-butyl 2-(1-fluoro-2,2-diphenylethenyl)pyrrolidine-1-carboxylate
CID 134854188
tert-butyl (2S)-2-[(1S)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate
CID 135029423
tert-butyl 2-[(Z)-1-fluoro-2-(4-phenylphenyl)prop-1-enyl]pyrrolidine-1-carboxylate
CID 177852532
tert-butyl N-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate
CID 18619716
1-(R)-(N-(methyl)-N-(t-butoxycarbonyl)amino)-3-(S)-((4-(3-(4-fluorophenyl)prop-1-yl)piperidin-1-yl)methyl)-4-(S)-phenylcyclopentane
CID 22982657
tert-butyl N-[(1S,3R,4R)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate
CID 22982670
1-(S)-(N-(Methyl)-N-(t-butoxycarbonyl)amino)-3-(S)-((4-(3-(4-fluorophenyl)prop-1-yl)piperidin-1-yl)methyl)-4-(S)-phenylcyclopentane
CID 22982671
tert-butyl N-[(1R,3R,4R)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate
CID 54047648
tert-butyl (2S,4S)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate
CID 58294261
tert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate
CID 58294273
tert-butyl (2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490490

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate (CID 58294317) is tert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate is CC(CC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C)c1ccc(-c2ccc(C3CCC([C@@H]4C[C@H](F)CN4C(=O)OC(C)(C)C)C3)cc2)cc1.
What is the InChIKey of tert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate?
The InChIKey is SVDITRKETBYXST-ULWHCDRGSA-N. The full InChI is InChI=1S/C39H54F2N2O4/c1-25(8-19-34-21-32(40)23-42(34)36(44)46-38(2,3)4)26-9-11-27(12-10-26)28-13-15-29(16-14-28)30-17-18-31(20-30)35-22-33(41)24-43(35)37(45)47-39(5,6)7/h9-16,25,30-35H,8,17-24H2,1-7H3/t25?,30?,31?,32-,33-,34+,35-/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate has a molecular weight of 652.87 g/mol, XLogP of 9.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-fluoro-2-[3-[4-[4-[3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]butyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58294317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).