tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate

C22H25NO3 — CID 112547167

IUPACtert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-22(2,3)26-21(25)23-15-14-18(16-10-6-4-7-11-16)19(23)20(24)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3
InChIKeyWDEOECIQYPNENG-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate

tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate (PubChem CID 112547167) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
PubChem CID112547167
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nametert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-22(2,3)26-21(25)23-15-14-18(16-10-6-4-7-11-16)19(23)20(24)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3
InChIKeyWDEOECIQYPNENG-UHFFFAOYSA-N
XLogP4.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
CID 66523283
2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67874655
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 131873358
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate (CID 112547167) is tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccccc2)C1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate?
The InChIKey is WDEOECIQYPNENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-22(2,3)26-21(25)23-15-14-18(16-10-6-4-7-11-16)19(23)20(24)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate?
tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 112547167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).