tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate

C32H38N2O3 — CID 57496043

IUPACtert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H38N2O3/c1-32(2,3)37-31(36)34-21-13-20-28(34)30(35)29(22-25-14-7-4-8-15-25)33(23-26-16-9-5-10-17-26)24-27-18-11-6-12-19-27/h4-12,14-19,28-29H,13,20-24H2,1-3H3/t28?,29-/m0/s1
InChIKeyDLSKMQOFESNWID-XIJSCUBXSA-N
MW498.67 g/mol
LogP6.27
Rot. Bonds9

About tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate (PubChem CID 57496043) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate
PubChem CID57496043
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Nametert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H38N2O3/c1-32(2,3)37-31(36)34-21-13-20-28(34)30(35)29(22-25-14-7-4-8-15-25)33(23-26-16-9-5-10-17-26)24-27-18-11-6-12-19-27/h4-12,14-19,28-29H,13,20-24H2,1-3H3/t28?,29-/m0/s1
InChIKeyDLSKMQOFESNWID-XIJSCUBXSA-N
XLogP6.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
2-benzyl-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 22847733
tert-butyl 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083
methyl 2-amino-3-phenylpropanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175474800
tert-butyl 2-(dibenzylamino)piperidine-1-carboxylate
CID 175955351
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl (2S)-2-[(1R)-1-[benzyl(hydroxy)amino]propyl]pyrrolidine-1-carboxylate
CID 100985144
tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate
CID 100985094
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
tert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate
CID 10577426

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate (CID 57496043) is tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate?
The InChIKey is DLSKMQOFESNWID-XIJSCUBXSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-32(2,3)37-31(36)34-21-13-20-28(34)30(35)29(22-25-14-7-4-8-15-25)33(23-26-16-9-5-10-17-26)24-27-18-11-6-12-19-27/h4-12,14-19,28-29H,13,20-24H2,1-3H3/t28?,29-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate has a molecular weight of 498.67 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57496043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).