tert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate

C29H31N3O3 — CID 66984926

IUPACtert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1ccc(-c2ccccc2)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C29H31N3O3/c1-29(2,3)35-28(33)32-17-7-10-24(32)20-31-26-16-13-23(22-8-5-4-6-9-22)18-27(26)34-25-14-11-21(19-30)12-15-25/h4-6,8-9,11-16,18,24,31H,7,10,17,20H2,1-3H3
InChIKeyYWCAXTTVOYYMKE-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.83
Rot. Bonds6

About tert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate (PubChem CID 66984926) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate
PubChem CID66984926
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Nametert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1ccc(-c2ccccc2)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C29H31N3O3/c1-29(2,3)35-28(33)32-17-7-10-24(32)20-31-26-16-13-23(22-8-5-4-6-9-22)18-27(26)34-25-14-11-21(19-30)12-15-25/h4-6,8-9,11-16,18,24,31H,7,10,17,20H2,1-3H3
InChIKeyYWCAXTTVOYYMKE-UHFFFAOYSA-N
XLogP6.83
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-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 (2S)-2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate
CID 58496530
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
(E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid
CID 89237056
tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67193804
tert-butyl (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67193806
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 67091046
tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 91203490
tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate
CID 67090563
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157
tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 157127784
6-bromo-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
CID 138487970

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate (CID 66984926) is tert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNc1ccc(-c2ccccc2)cc1Oc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YWCAXTTVOYYMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-29(2,3)35-28(33)32-17-7-10-24(32)20-31-26-16-13-23(22-8-5-4-6-9-22)18-27(26)34-25-14-11-21(19-30)12-15-25/h4-6,8-9,11-16,18,24,31H,7,10,17,20H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66984926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).