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

C39H45F2N3O5 — CID 146188651

IUPACtert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)NC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1COCc1ccccc1
InChIInChI=1S/C39H45F2N3O5/c1-38(2,3)42-36(45)34-30(27-17-19-29(20-18-27)48-35-31(40)15-10-16-32(35)41)23-44(33(34)25-47-24-26-12-8-7-9-13-26)28-14-11-21-43(22-28)37(46)49-39(4,5)6/h7-10,12-13,15-20,23,28H,11,14,21-22,24-25H2,1-6H3,(H,42,45)/t28-/m1/s1
InChIKeySJMRWXOOSWBIJW-MUUNZHRXSA-N
MW673.80 g/mol
LogP9.04
Rot. Bonds9

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

tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 146188651) has the molecular formula C39H45F2N3O5 and a molecular weight of 673.80 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate
PubChem CID146188651
Molecular FormulaC39H45F2N3O5
Molecular Weight673.80 g/mol
Exact Mass673.33
IUPAC Nametert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)NC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1COCc1ccccc1
InChIInChI=1S/C39H45F2N3O5/c1-38(2,3)42-36(45)34-30(27-17-19-29(20-18-27)48-35-31(40)15-10-16-32(35)41)23-44(33(34)25-47-24-26-12-8-7-9-13-26)28-14-11-21-43(22-28)37(46)49-39(4,5)6/h7-10,12-13,15-20,23,28H,11,14,21-22,24-25H2,1-6H3,(H,42,45)/t28-/m1/s1
InChIKeySJMRWXOOSWBIJW-MUUNZHRXSA-N
XLogP9.04
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.80
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate
CID 159103333
3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid
CID 146188654
3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid
CID 147391582
tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate
CID 159965659
tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate
CID 90194448
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate
CID 118420794
tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate (CID 146188651) is tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate is CC(C)(C)NC(=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-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is SJMRWXOOSWBIJW-MUUNZHRXSA-N. The full InChI is InChI=1S/C39H45F2N3O5/c1-38(2,3)42-36(45)34-30(27-17-19-29(20-18-27)48-35-31(40)15-10-16-32(35)41)23-44(33(34)25-47-24-26-12-8-7-9-13-26)28-14-11-21-43(22-28)37(46)49-39(4,5)6/h7-10,12-13,15-20,23,28H,11,14,21-22,24-25H2,1-6H3,(H,42,45)/t28-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 673.80 g/mol, XLogP of 9.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146188651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).