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

C35H36F2N2O6 — CID 146188466

IUPACmethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1COCc1ccccc1
InChIInChI=1S/C35H36F2N2O6/c1-35(2,3)45-34(41)38-18-17-25(19-38)39-20-27(24-13-15-26(16-14-24)44-32-28(36)11-8-12-29(32)37)31(33(40)42-4)30(39)22-43-21-23-9-6-5-7-10-23/h5-16,20,25H,17-19,21-22H2,1-4H3/t25-/m1/s1
InChIKeyJEAQGOCSNXSKNS-RUZDIDTESA-N
MW618.68 g/mol
LogP7.91
Rot. Bonds9

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

methyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate (PubChem CID 146188466) has the molecular formula C35H36F2N2O6 and a molecular weight of 618.68 g/mol. Its IUPAC name is methyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate
PubChem CID146188466
Molecular FormulaC35H36F2N2O6
Molecular Weight618.68 g/mol
Exact Mass618.25
IUPAC Namemethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1COCc1ccccc1
InChIInChI=1S/C35H36F2N2O6/c1-35(2,3)45-34(41)38-18-17-25(19-38)39-20-27(24-13-15-26(16-14-24)44-32-28(36)11-8-12-29(32)37)31(33(40)42-4)30(39)22-43-21-23-9-6-5-7-10-23/h5-16,20,25H,17-19,21-22H2,1-4H3/t25-/m1/s1
InChIKeyJEAQGOCSNXSKNS-RUZDIDTESA-N
XLogP7.91
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate (CID 146188466) is methyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate is COC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1COCc1ccccc1.
What is the InChIKey of methyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate?
The InChIKey is JEAQGOCSNXSKNS-RUZDIDTESA-N. The full InChI is InChI=1S/C35H36F2N2O6/c1-35(2,3)45-34(41)38-18-17-25(19-38)39-20-27(24-13-15-26(16-14-24)44-32-28(36)11-8-12-29(32)37)31(33(40)42-4)30(39)22-43-21-23-9-6-5-7-10-23/h5-16,20,25H,17-19,21-22H2,1-4H3/t25-/m1/s1.
What are the key properties of methyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate?
methyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate has a molecular weight of 618.68 g/mol, XLogP of 7.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 146188466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).