tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate

C21H23NO2 — CID 138979616

IUPACtert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1N=C(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C21H23NO2/c1-21(2,3)24-20(23)19-17(15-10-6-4-7-11-15)14-18(22-19)16-12-8-5-9-13-16/h4-13,17,19H,14H2,1-3H3/t17?,19-/m0/s1
InChIKeyXGAXZRDINCUWGU-NNBQYGFHSA-N
MW321.42 g/mol
LogP4.37
Rot. Bonds3

About tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate

tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 138979616) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID138979616
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nametert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1N=C(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C21H23NO2/c1-21(2,3)24-20(23)19-17(15-10-6-4-7-11-15)14-18(22-19)16-12-8-5-9-13-16/h4-13,17,19H,14H2,1-3H3/t17?,19-/m0/s1
InChIKeyXGAXZRDINCUWGU-NNBQYGFHSA-N
XLogP4.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 132539188
methyl (2R,3R)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 132539190
methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 132539187
tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14433526
tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
CID 11054002
tert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 11975984
tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101223448
3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate
CID 101441182
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl 3-[(2-phenylcyclopropyl)amino]propanoate
CID 103244657
(2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 175181405
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 138979616) is tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate is CC(C)(C)OC(=O)[C@H]1N=C(c2ccccc2)CC1c1ccccc1.
What is the InChIKey of tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is XGAXZRDINCUWGU-NNBQYGFHSA-N. The full InChI is InChI=1S/C21H23NO2/c1-21(2,3)24-20(23)19-17(15-10-6-4-7-11-15)14-18(22-19)16-12-8-5-9-13-16/h4-13,17,19H,14H2,1-3H3/t17?,19-/m0/s1.
What are the key properties of tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 138979616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).