methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate

C28H30N2O4 — CID 45488418

IUPACmethyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2)CN1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N2O4/c1-33-24-15-13-22(14-16-24)27(31)29-23-17-26(28(32)34-2)30(18-23)19-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,23,25-26H,17-19H2,1-2H3,(H,29,31)/t23-,26+/m1/s1
InChIKeyDDAMLQIFPKYMIS-BVAGGSTKSA-N
MW458.56 g/mol
LogP3.87
Rot. Bonds8

About methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate (PubChem CID 45488418) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate
PubChem CID45488418
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Namemethyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2)CN1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N2O4/c1-33-24-15-13-22(14-16-24)27(31)29-23-17-26(28(32)34-2)30(18-23)19-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,23,25-26H,17-19H2,1-2H3,(H,29,31)/t23-,26+/m1/s1
InChIKeyDDAMLQIFPKYMIS-BVAGGSTKSA-N
XLogP3.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate (CID 45488418) is methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2)CN1CC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is DDAMLQIFPKYMIS-BVAGGSTKSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-33-24-15-13-22(14-16-24)27(31)29-23-17-26(28(32)34-2)30(18-23)19-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,23,25-26H,17-19H2,1-2H3,(H,29,31)/t23-,26+/m1/s1.
What are the key properties of methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 45488418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).