tert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate

C26H32N2O5 — CID 22847884

IUPACtert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate
SMILESCN(CC(=O)N1CCC[C@]1(C(=O)OC(C)(C)C)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O5/c1-25(2,3)33-23(30)26(21-14-9-6-10-15-21)16-11-17-28(26)22(29)18-27(4)24(31)32-19-20-12-7-5-8-13-20/h5-10,12-15H,11,16-19H2,1-4H3/t26-/m1/s1
InChIKeyLNMLFTDTSWGAIU-AREMUKBSSA-N
MW452.55 g/mol
LogP4.11
Rot. Bonds6

About tert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate

tert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate (PubChem CID 22847884) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate
PubChem CID22847884
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nametert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate
SMILESCN(CC(=O)N1CCC[C@]1(C(=O)OC(C)(C)C)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O5/c1-25(2,3)33-23(30)26(21-14-9-6-10-15-21)16-11-17-28(26)22(29)18-27(4)24(31)32-19-20-12-7-5-8-13-20/h5-10,12-15H,11,16-19H2,1-4H3/t26-/m1/s1
InChIKeyLNMLFTDTSWGAIU-AREMUKBSSA-N
XLogP4.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-benzyl 2-O-tert-butyl (2S)-2-phenylazetidine-1,2-dicarboxylate
CID 102450733
1-O-benzyl 2-O-tert-butyl (2R)-2-phenylazetidine-1,2-dicarboxylate
CID 102450732
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid
CID 70574904
1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 156620036
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl 2,2-diphenylpyrrolidine-1-carboxylate
CID 166443554
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
benzyl N-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamate
CID 178100467
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate
CID 45130760
tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123270754

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate (CID 22847884) is tert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate is CN(CC(=O)N1CCC[C@]1(C(=O)OC(C)(C)C)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate?
The InChIKey is LNMLFTDTSWGAIU-AREMUKBSSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-25(2,3)33-23(30)26(21-14-9-6-10-15-21)16-11-17-28(26)22(29)18-27(4)24(31)32-19-20-12-7-5-8-13-20/h5-10,12-15H,11,16-19H2,1-4H3/t26-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 22847884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).