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

C44H66FN5O8 — CID 166087275

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCCC1.CC(C)(C)OC(=O)N1CCN(c2cc(F)cc(OC3CCN(C(=O)c4ccc(O)c(N5CCC(C(C)(C)O)CC5)c4)CC3)c2)CC1
InChIInChI=1S/C35H49FN4O6.C9H17NO2/c1-34(2,3)46-33(43)40-18-16-37(17-19-40)27-21-26(36)22-29(23-27)45-28-10-14-39(15-11-28)32(42)24-6-7-31(41)30(20-24)38-12-8-25(9-13-38)35(4,5)44;1-9(2,3)12-8(11)10-6-4-5-7-10/h6-7,20-23,25,28,41,44H,8-19H2,1-5H3;4-7H2,1-3H3
InChIKeyOIAQNCTULVQRGE-UHFFFAOYSA-N
MW812.04 g/mol
LogP7.28
Rot. Bonds6

About 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

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 (PubChem CID 166087275) has the molecular formula C44H66FN5O8 and a molecular weight of 812.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166087275
Molecular FormulaC44H66FN5O8
Molecular Weight812.04 g/mol
Exact Mass811.49
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCCC1.CC(C)(C)OC(=O)N1CCN(c2cc(F)cc(OC3CCN(C(=O)c4ccc(O)c(N5CCC(C(C)(C)O)CC5)c4)CC3)c2)CC1
InChIInChI=1S/C35H49FN4O6.C9H17NO2/c1-34(2,3)46-33(43)40-18-16-37(17-19-40)27-21-26(36)22-29(23-27)45-28-10-14-39(15-11-28)32(42)24-6-7-31(41)30(20-24)38-12-8-25(9-13-38)35(4,5)44;1-9(2,3)12-8(11)10-6-4-5-7-10/h6-7,20-23,25,28,41,44H,8-19H2,1-5H3;4-7H2,1-3H3
InChIKeyOIAQNCTULVQRGE-UHFFFAOYSA-N
XLogP7.28
TPSA135.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.04
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate
CID 86666498
tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959231
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807
tert-butyl 4-[5-(piperidine-1-carbonyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate
CID 23115989
tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate
CID 162438671
tert-butyl 3-(3-amino-5-fluorophenoxy)piperidine-1-carboxylate
CID 57433448
tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 146551877
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690416

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCCC1.CC(C)(C)OC(=O)N1CCN(c2cc(F)cc(OC3CCN(C(=O)c4ccc(O)c(N5CCC(C(C)(C)O)CC5)c4)CC3)c2)CC1.
What is the InChIKey of 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?
The InChIKey is OIAQNCTULVQRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FN4O6.C9H17NO2/c1-34(2,3)46-33(43)40-18-16-37(17-19-40)27-21-26(36)22-29(23-27)45-28-10-14-39(15-11-28)32(42)24-6-7-31(41)30(20-24)38-12-8-25(9-13-38)35(4,5)44;1-9(2,3)12-8(11)10-6-4-5-7-10/h6-7,20-23,25,28,41,44H,8-19H2,1-5H3;4-7H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 812.04 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166087275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).