tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate

C23H24FNO2 — CID 10499081

IUPACtert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate
SMILESCc1cn(Cc2ccccc2)c(C(=O)OC(C)(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C23H24FNO2/c1-16-14-25(15-17-8-6-5-7-9-17)21(22(26)27-23(2,3)4)20(16)18-10-12-19(24)13-11-18/h5-14H,15H2,1-4H3
InChIKeyBZZNRNQPSINFAY-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.61
Rot. Bonds4

About tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate

tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate (PubChem CID 10499081) has the molecular formula C23H24FNO2 and a molecular weight of 365.45 g/mol. Its IUPAC name is tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate
PubChem CID10499081
Molecular FormulaC23H24FNO2
Molecular Weight365.45 g/mol
Exact Mass365.18
IUPAC Nametert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate
SMILESCc1cn(Cc2ccccc2)c(C(=O)OC(C)(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C23H24FNO2/c1-16-14-25(15-17-8-6-5-7-9-17)21(22(26)27-23(2,3)4)20(16)18-10-12-19(24)13-11-18/h5-14H,15H2,1-4H3
InChIKeyBZZNRNQPSINFAY-UHFFFAOYSA-N
XLogP5.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid
CID 67147752
[4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 66882728
tert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate
CID 100957596
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
N-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 24880100
2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71217218
4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid
CID 54707021
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
tert-butyl N-(1-benzyl-4-phenylimidazol-2-yl)-N-methylcarbamate
CID 90795645
tert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate
CID 67150867
ethyl 1-amino-4-methyl-3-phenylpyrrole-2-carboxylate
CID 121004582
tert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
CID 91809737

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate (CID 10499081) is tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate is Cc1cn(Cc2ccccc2)c(C(=O)OC(C)(C)C)c1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate?
The InChIKey is BZZNRNQPSINFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO2/c1-16-14-25(15-17-8-6-5-7-9-17)21(22(26)27-23(2,3)4)20(16)18-10-12-19(24)13-11-18/h5-14H,15H2,1-4H3.
What are the key properties of tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate?
tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate is sourced from PubChem (CID 10499081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).