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

C36H38F2N2O6 — CID 146188852

IUPACethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1COCc1ccccc1
InChIInChI=1S/C36H38F2N2O6/c1-5-44-34(41)32-28(25-14-16-27(17-15-25)45-33-29(37)12-9-13-30(33)38)21-40(31(32)23-43-22-24-10-7-6-8-11-24)26-18-19-39(20-26)35(42)46-36(2,3)4/h6-17,21,26H,5,18-20,22-23H2,1-4H3/t26-/m1/s1
InChIKeyDQPAWQKJVHQXPA-AREMUKBSSA-N
MW632.70 g/mol
LogP8.30
Rot. Bonds10

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

ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate (PubChem CID 146188852) has the molecular formula C36H38F2N2O6 and a molecular weight of 632.70 g/mol. Its IUPAC name is ethyl 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 Nameethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate
PubChem CID146188852
Molecular FormulaC36H38F2N2O6
Molecular Weight632.70 g/mol
Exact Mass632.27
IUPAC Nameethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1COCc1ccccc1
InChIInChI=1S/C36H38F2N2O6/c1-5-44-34(41)32-28(25-14-16-27(17-15-25)45-33-29(37)12-9-13-30(33)38)21-40(31(32)23-43-22-24-10-7-6-8-11-24)26-18-19-39(20-26)35(42)46-36(2,3)4/h6-17,21,26H,5,18-20,22-23H2,1-4H3/t26-/m1/s1
InChIKeyDQPAWQKJVHQXPA-AREMUKBSSA-N
XLogP8.30
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 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 ethyl 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 ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate (CID 146188852) is ethyl 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 ethyl 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 ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1COCc1ccccc1.
What is the InChIKey of ethyl 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 DQPAWQKJVHQXPA-AREMUKBSSA-N. The full InChI is InChI=1S/C36H38F2N2O6/c1-5-44-34(41)32-28(25-14-16-27(17-15-25)45-33-29(37)12-9-13-30(33)38)21-40(31(32)23-43-22-24-10-7-6-8-11-24)26-18-19-39(20-26)35(42)46-36(2,3)4/h6-17,21,26H,5,18-20,22-23H2,1-4H3/t26-/m1/s1.
What are the key properties of ethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylate?
ethyl 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 632.70 g/mol, XLogP of 8.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 146188852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).