tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate

C21H21ClFNO2 — CID 58662793

IUPACtert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(F)ccc2Cl)C=C1c1ccccc1
InChIInChI=1S/C21H21ClFNO2/c1-21(2,3)26-20(25)24-13-15(17-12-16(23)9-10-18(17)22)11-19(24)14-7-5-4-6-8-14/h4-12,15H,13H2,1-3H3
InChIKeyZRVHSCFKIQIRHW-UHFFFAOYSA-N
MW373.86 g/mol
LogP5.85
Rot. Bonds2

About tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate

tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate (PubChem CID 58662793) has the molecular formula C21H21ClFNO2 and a molecular weight of 373.86 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate
PubChem CID58662793
Molecular FormulaC21H21ClFNO2
Molecular Weight373.86 g/mol
Exact Mass373.12
IUPAC Nametert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(F)ccc2Cl)C=C1c1ccccc1
InChIInChI=1S/C21H21ClFNO2/c1-21(2,3)26-20(25)24-13-15(17-12-16(23)9-10-18(17)22)11-19(24)14-7-5-4-6-8-14/h4-12,15H,13H2,1-3H3
InChIKeyZRVHSCFKIQIRHW-UHFFFAOYSA-N
XLogP5.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.86
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 177852528
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N-[3-(2-chlorophenyl)propyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 22660970
Tert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
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tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-(2-chloro-6-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157155
[(3S,4R)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidin-3-yl]-methyl-carbamic acid tert-butyl ester
CID 58303101
1-[4-(2-Chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one
CID 58641156
tert-butyl(2S)-4-(2,5-difluorophenyl)-2-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 58641182
tert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydro-1H-pyrrole-1-carboxylate
CID 58641400
[3-(4-Chloro-phenyl)-prop-2-ynyl]-(3,4-difluoro-benzyl)-carbamic acid tert-butyl ester
CID 58952079
tert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate
CID 58952285

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate (CID 58662793) is tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc(F)ccc2Cl)C=C1c1ccccc1.
What is the InChIKey of tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is ZRVHSCFKIQIRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO2/c1-21(2,3)26-20(25)24-13-15(17-12-16(23)9-10-18(17)22)11-19(24)14-7-5-4-6-8-14/h4-12,15H,13H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 373.86 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 58662793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).