ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate

C30H34F2N2O5 — CID 159103332

IUPACethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1CC
InChIInChI=1S/C30H34F2N2O5/c1-6-25-26(28(35)37-7-2)22(18-34(25)20-15-16-33(17-20)29(36)39-30(3,4)5)19-11-13-21(14-12-19)38-27-23(31)9-8-10-24(27)32/h8-14,18,20H,6-7,15-17H2,1-5H3/t20-/m1/s1
InChIKeyMQUHCIICKHMMFA-HXUWFJFHSA-N
MW540.61 g/mol
LogP7.15
Rot. Bonds7

About ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate

ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate (PubChem CID 159103332) has the molecular formula C30H34F2N2O5 and a molecular weight of 540.61 g/mol. Its IUPAC name is ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate
PubChem CID159103332
Molecular FormulaC30H34F2N2O5
Molecular Weight540.61 g/mol
Exact Mass540.24
IUPAC Nameethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1CC
InChIInChI=1S/C30H34F2N2O5/c1-6-25-26(28(35)37-7-2)22(18-34(25)20-15-16-33(17-20)29(36)39-30(3,4)5)19-11-13-21(14-12-19)38-27-23(31)9-8-10-24(27)32/h8-14,18,20H,6-7,15-17H2,1-5H3/t20-/m1/s1
InChIKeyMQUHCIICKHMMFA-HXUWFJFHSA-N
XLogP7.15
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[(3R)-1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl]-3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1H-pyrrole-2-carboxylate
CID 118651510
Ethyl 1-benzyl-4-(4-methoxyphenyl)pyrrole-3-carboxylate
CID 470446
Ethyl 1-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate
CID 470447
4-[[2-(4-Ethoxyphenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 145917542
1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate
CID 20762219
[1-[(4-Fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 24880236
[4-[(3-Fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl]methanone
CID 24880375
[1-Benzyl-3-(furan-2-yl)-4-methylpyrrol-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 24881018
2-tert-butyl 8-ethyl 7-(3-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2,8(1H)-dicarboxylate
CID 66584850
tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate
CID 66882428
2-(3,4-Difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone
CID 66883206
2-(3,4-Difluorophenyl)-1-[4-[3-(furan-2-yl)-1,4-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone
CID 66883437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate (CID 159103332) is ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1CC.
What is the InChIKey of ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate?
The InChIKey is MQUHCIICKHMMFA-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H34F2N2O5/c1-6-25-26(28(35)37-7-2)22(18-34(25)20-15-16-33(17-20)29(36)39-30(3,4)5)19-11-13-21(14-12-19)38-27-23(31)9-8-10-24(27)32/h8-14,18,20H,6-7,15-17H2,1-5H3/t20-/m1/s1.
What are the key properties of ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate?
ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate has a molecular weight of 540.61 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylate is sourced from PubChem (CID 159103332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).