tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate

C36H48BrFN4O7 — CID 166087152

IUPACtert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCN(C(=O)OC(C)(C)C)C5)c(Br)c4)CC3)c2)CC1
InChIInChI=1S/C36H48BrFN4O7/c1-35(2,3)48-33(44)41-17-15-39(16-18-41)26-20-25(38)21-29(22-26)46-27-9-12-40(13-10-27)32(43)24-7-8-31(30(37)19-24)47-28-11-14-42(23-28)34(45)49-36(4,5)6/h7-8,19-22,27-28H,9-18,23H2,1-6H3/t28-/m0/s1
InChIKeyCJAABFMOAMPZJT-NDEPHWFRSA-N
MW747.70 g/mol
LogP6.72
Rot. Bonds6

About tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate (PubChem CID 166087152) has the molecular formula C36H48BrFN4O7 and a molecular weight of 747.70 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate
PubChem CID166087152
Molecular FormulaC36H48BrFN4O7
Molecular Weight747.70 g/mol
Exact Mass746.27
IUPAC Nametert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCN(C(=O)OC(C)(C)C)C5)c(Br)c4)CC3)c2)CC1
InChIInChI=1S/C36H48BrFN4O7/c1-35(2,3)48-33(44)41-17-15-39(16-18-41)26-20-25(38)21-29(22-26)46-27-9-12-40(13-10-27)32(43)24-7-8-31(30(37)19-24)47-28-11-14-42(23-28)34(45)49-36(4,5)6/h7-8,19-22,27-28H,9-18,23H2,1-6H3/t28-/m0/s1
InChIKeyCJAABFMOAMPZJT-NDEPHWFRSA-N
XLogP6.72
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.70
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate
CID 166087171
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl 4-[3-fluoro-5-[1-[4-hydroxy-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]benzoyl]piperidin-4-yl]oxyphenyl]piperazine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate
CID 166087275
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate
CID 86666498
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 122623430
tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate
CID 122634579
tert-butyl 3-(3-amino-5-fluorophenoxy)piperidine-1-carboxylate
CID 57433448
tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate
CID 162438671
[3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate
CID 175841015
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate (CID 166087152) is tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCN(C(=O)OC(C)(C)C)C5)c(Br)c4)CC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is CJAABFMOAMPZJT-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H48BrFN4O7/c1-35(2,3)48-33(44)41-17-15-39(16-18-41)26-20-25(38)21-29(22-26)46-27-9-12-40(13-10-27)32(43)24-7-8-31(30(37)19-24)47-28-11-14-42(23-28)34(45)49-36(4,5)6/h7-8,19-22,27-28H,9-18,23H2,1-6H3/t28-/m0/s1.
What are the key properties of tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 747.70 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 166087152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).