tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate

C32H38N2O4 — CID 67439473

IUPACtert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](C(=O)NC(c1ccc(OCc2ccccc2)cc1)C1CCCN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C32H38N2O4/c1-23(25-14-9-6-10-15-25)30(35)33-29(28-16-11-21-34(28)31(36)38-32(2,3)4)26-17-19-27(20-18-26)37-22-24-12-7-5-8-13-24/h5-10,12-15,17-20,23,28-29H,11,16,21-22H2,1-4H3,(H,33,35)/t23-,28?,29?/m0/s1
InChIKeyAXWXICDFKORMOC-SAVAPUMLSA-N
MW514.67 g/mol
LogP6.63
Rot. Bonds8

About tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 67439473) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID67439473
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Nametert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](C(=O)NC(c1ccc(OCc2ccccc2)cc1)C1CCCN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C32H38N2O4/c1-23(25-14-9-6-10-15-25)30(35)33-29(28-16-11-21-34(28)31(36)38-32(2,3)4)26-17-19-27(20-18-26)37-22-24-12-7-5-8-13-24/h5-10,12-15,17-20,23,28-29H,11,16,21-22H2,1-4H3,(H,33,35)/t23-,28?,29?/m0/s1
InChIKeyAXWXICDFKORMOC-SAVAPUMLSA-N
XLogP6.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]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

2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 67438492
2-[(S)-(4-phenylmethoxyphenyl)-(2-phenylpropanoylamino)methyl]pyrrolidine-1-carboxylic acid
CID 67437925
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate
CID 100985094
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
CID 102537736
1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate
CID 118530918
tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408
tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 10578523
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate (CID 67439473) is tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate is C[C@H](C(=O)NC(c1ccc(OCc2ccccc2)cc1)C1CCCN1C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is AXWXICDFKORMOC-SAVAPUMLSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-23(25-14-9-6-10-15-25)30(35)33-29(28-16-11-21-34(28)31(36)38-32(2,3)4)26-17-19-27(20-18-26)37-22-24-12-7-5-8-13-24/h5-10,12-15,17-20,23,28-29H,11,16,21-22H2,1-4H3,(H,33,35)/t23-,28?,29?/m0/s1.
What are the key properties of tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 514.67 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67439473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).