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

C36H38F2N2O6 — CID 146188650

IUPACtert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1COCc1ccccc1
InChIInChI=1S/C36H38F2N2O6/c1-36(2,3)46-35(42)39-19-9-12-26(20-39)40-21-28(25-15-17-27(18-16-25)45-33-29(37)13-8-14-30(33)38)32(34(41)43-4)31(40)23-44-22-24-10-6-5-7-11-24/h5-8,10-11,13-18,21,26H,9,12,19-20,22-23H2,1-4H3/t26-/m1/s1
InChIKeyQUWCTNZAVHYFCG-AREMUKBSSA-N
MW632.70 g/mol
LogP8.30
Rot. Bonds9

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

tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 146188650) has the molecular formula C36H38F2N2O6 and a molecular weight of 632.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate
PubChem CID146188650
Molecular FormulaC36H38F2N2O6
Molecular Weight632.70 g/mol
Exact Mass632.27
IUPAC Nametert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1COCc1ccccc1
InChIInChI=1S/C36H38F2N2O6/c1-36(2,3)46-35(42)39-19-9-12-26(20-39)40-21-28(25-15-17-27(18-16-25)45-33-29(37)13-8-14-30(33)38)32(34(41)43-4)31(40)23-44-22-24-10-6-5-7-11-24/h5-8,10-11,13-18,21,26H,9,12,19-20,22-23H2,1-4H3/t26-/m1/s1
InChIKeyQUWCTNZAVHYFCG-AREMUKBSSA-N
XLogP8.30
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 58.30
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-methoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate (CID 146188650) is tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-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-methoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate is COC(=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-methoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is QUWCTNZAVHYFCG-AREMUKBSSA-N. The full InChI is InChI=1S/C36H38F2N2O6/c1-36(2,3)46-35(42)39-19-9-12-26(20-39)40-21-28(25-15-17-27(18-16-25)45-33-29(37)13-8-14-30(33)38)32(34(41)43-4)31(40)23-44-22-24-10-6-5-7-11-24/h5-8,10-11,13-18,21,26H,9,12,19-20,22-23H2,1-4H3/t26-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 632.70 g/mol, XLogP of 8.30, 9 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-methoxycarbonyl-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146188650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).