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

C37H40F2N2O6 — CID 146188853

IUPACtert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1COCc1ccccc1
InChIInChI=1S/C37H40F2N2O6/c1-5-45-35(42)33-29(26-16-18-28(19-17-26)46-34-30(38)14-9-15-31(34)39)22-41(32(33)24-44-23-25-11-7-6-8-12-25)27-13-10-20-40(21-27)36(43)47-37(2,3)4/h6-9,11-12,14-19,22,27H,5,10,13,20-21,23-24H2,1-4H3/t27-/m1/s1
InChIKeyZVFCEAOKDSFFIW-HHHXNRCGSA-N
MW646.73 g/mol
LogP8.69
Rot. Bonds10

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

tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 146188853) has the molecular formula C37H40F2N2O6 and a molecular weight of 646.73 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate
PubChem CID146188853
Molecular FormulaC37H40F2N2O6
Molecular Weight646.73 g/mol
Exact Mass646.29
IUPAC Nametert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1COCc1ccccc1
InChIInChI=1S/C37H40F2N2O6/c1-5-45-35(42)33-29(26-16-18-28(19-17-26)46-34-30(38)14-9-15-31(34)39)22-41(32(33)24-44-23-25-11-7-6-8-12-25)27-13-10-20-40(21-27)36(43)47-37(2,3)4/h6-9,11-12,14-19,22,27H,5,10,13,20-21,23-24H2,1-4H3/t27-/m1/s1
InChIKeyZVFCEAOKDSFFIW-HHHXNRCGSA-N
XLogP8.69
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.73
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate (CID 146188853) is tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-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)c1COCc1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is ZVFCEAOKDSFFIW-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H40F2N2O6/c1-5-45-35(42)33-29(26-16-18-28(19-17-26)46-34-30(38)14-9-15-31(34)39)22-41(32(33)24-44-23-25-11-7-6-8-12-25)27-13-10-20-40(21-27)36(43)47-37(2,3)4/h6-9,11-12,14-19,22,27H,5,10,13,20-21,23-24H2,1-4H3/t27-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 646.73 g/mol, XLogP of 8.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146188853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).