tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate

C31H36F2N2O5 — CID 157147909

IUPACtert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1CC
InChIInChI=1S/C31H36F2N2O5/c1-6-26-27(29(36)38-7-2)23(19-35(26)21-10-9-17-34(18-21)30(37)40-31(3,4)5)20-13-15-22(16-14-20)39-28-24(32)11-8-12-25(28)33/h8,11-16,19,21H,6-7,9-10,17-18H2,1-5H3/t21-/m1/s1
InChIKeyVAPXOZQNZVVXQA-OAQYLSRUSA-N
MW554.63 g/mol
LogP7.54
Rot. Bonds7

About tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 157147909) has the molecular formula C31H36F2N2O5 and a molecular weight of 554.63 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate
PubChem CID157147909
Molecular FormulaC31H36F2N2O5
Molecular Weight554.63 g/mol
Exact Mass554.26
IUPAC Nametert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1CC
InChIInChI=1S/C31H36F2N2O5/c1-6-26-27(29(36)38-7-2)23(19-35(26)21-10-9-17-34(18-21)30(37)40-31(3,4)5)20-13-15-22(16-14-20)39-28-24(32)11-8-12-25(28)33/h8,11-16,19,21H,6-7,9-10,17-18H2,1-5H3/t21-/m1/s1
InChIKeyVAPXOZQNZVVXQA-OAQYLSRUSA-N
XLogP7.54
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 12005408
3-[4-[[2-(3,5-Dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127046667
Ethyl 2-(4-methoxyphenyl)indolizine-1-carboxylate
CID 2763434
ethyl 1-[(3R)-1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl]-3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1H-pyrrole-2-carboxylate
CID 118651510
US10323037, Example 14
CID 154584210
ethyl 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 12005284
Ethyl 1-{2-[(1-benzylpiperidin-4-YL)carbamoyl]ethyl}-5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 16194273
3-[4-[[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127046666
Ethyl 1-benzyl-4-(4-methoxyphenyl)pyrrole-3-carboxylate
CID 470446
Ethyl 1-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate
CID 470447
US10323037, Example 1
CID 154584206
Ethyl 5-(4-fluorophenyl)-1-({[(4-methoxyphenyl)methyl]carbamoyl}methyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 5006164

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate (CID 157147909) is tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate is CCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1CC.
What is the InChIKey of tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is VAPXOZQNZVVXQA-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H36F2N2O5/c1-6-26-27(29(36)38-7-2)23(19-35(26)21-10-9-17-34(18-21)30(37)40-31(3,4)5)20-13-15-22(16-14-20)39-28-24(32)11-8-12-25(28)33/h8,11-16,19,21H,6-7,9-10,17-18H2,1-5H3/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 554.63 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 157147909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).