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

C39H50F2N2O4 — CID 162279769

IUPACtert-butyl (2S,4R)-4-fluoro-2-[3-[4-[4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]buta-1,3-dienyl]pyrrolidine-1-carboxylate
SMILESC=C(C=C[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/C39H50F2N2O4/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/h8-16,19,30-35H,1,17-18,20-24H2,2-7H3/t30?,31?,32-,33-,34-,35+/m1/s1
InChIKeyPTQZVUPADJWVFX-CLEDWSEHSA-N
MW648.84 g/mol
LogP9.50
Rot. Bonds6

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

tert-butyl (2S,4R)-4-fluoro-2-[3-[4-[4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]buta-1,3-dienyl]pyrrolidine-1-carboxylate (PubChem CID 162279769) has the molecular formula C39H50F2N2O4 and a molecular weight of 648.84 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[3-[4-[4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]buta-1,3-dienyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[3-[4-[4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]buta-1,3-dienyl]pyrrolidine-1-carboxylate
PubChem CID162279769
Molecular FormulaC39H50F2N2O4
Molecular Weight648.84 g/mol
Exact Mass648.37
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[3-[4-[4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]buta-1,3-dienyl]pyrrolidine-1-carboxylate
SMILESC=C(C=C[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/C39H50F2N2O4/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/h8-16,19,30-35H,1,17-18,20-24H2,2-7H3/t30?,31?,32-,33-,34-,35+/m1/s1
InChIKeyPTQZVUPADJWVFX-CLEDWSEHSA-N
XLogP9.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate
CID 134849352
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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 (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
tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidine-1-carboxylate
CID 58581041
tert-butyl (2R)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 69973308
tert-butyl (2R)-2-[(1R,2R)-1-(3-fluorophenyl)-1-phenylpropan-2-yl]pyrrolidine-1-carboxylate
CID 134297903
tert-butyl (2R)-2-[(1R,2R)-1-(2-fluorophenyl)-1-phenylpropan-2-yl]pyrrolidine-1-carboxylate
CID 134297925
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[3-[4-[4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]buta-1,3-dienyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[3-[4-[4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]buta-1,3-dienyl]pyrrolidine-1-carboxylate (CID 162279769) is tert-butyl (2S,4R)-4-fluoro-2-[3-[4-[4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]buta-1,3-dienyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[3-[4-[4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]buta-1,3-dienyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[3-[4-[4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]buta-1,3-dienyl]pyrrolidine-1-carboxylate is C=C(C=C[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 (2S,4R)-4-fluoro-2-[3-[4-[4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]buta-1,3-dienyl]pyrrolidine-1-carboxylate?
The InChIKey is PTQZVUPADJWVFX-CLEDWSEHSA-N. The full InChI is InChI=1S/C39H50F2N2O4/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/h8-16,19,30-35H,1,17-18,20-24H2,2-7H3/t30?,31?,32-,33-,34-,35+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[3-[4-[4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]buta-1,3-dienyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[3-[4-[4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]buta-1,3-dienyl]pyrrolidine-1-carboxylate has a molecular weight of 648.84 g/mol, XLogP of 9.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[3-[4-[4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopentyl]phenyl]phenyl]buta-1,3-dienyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162279769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).