tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate

C20H22ClFN2O2 — CID 155634451

IUPACtert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(n3ccc(-c4ccc(Cl)c(F)c4)c3)(C1)C2
InChIInChI=1S/C20H22ClFN2O2/c1-18(2,3)26-17(25)23-19-10-20(11-19,12-19)24-7-6-14(9-24)13-4-5-15(21)16(22)8-13/h4-9H,10-12H2,1-3H3,(H,23,25)
InChIKeyQSDBTKVXMYKWKO-UHFFFAOYSA-N
MW376.86 g/mol
LogP5.10
Rot. Bonds3

About tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 155634451) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID155634451
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Nametert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(n3ccc(-c4ccc(Cl)c(F)c4)c3)(C1)C2
InChIInChI=1S/C20H22ClFN2O2/c1-18(2,3)26-17(25)23-19-10-20(11-19,12-19)24-7-6-14(9-24)13-4-5-15(21)16(22)8-13/h4-9H,10-12H2,1-3H3,(H,23,25)
InChIKeyQSDBTKVXMYKWKO-UHFFFAOYSA-N
XLogP5.10
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.86
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 154698806
tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate
CID 107237323
tert-butyl N-[3-(4-hydroxypyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 163279788
tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 155634439
tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate
CID 107237052
tert-butyl N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 138106118
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]carbamate
CID 178028591
tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate
CID 139713311
3-[(4-chloro-3-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 107881650
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(1-methylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610679
tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
CID 69110389

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 155634451) is tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)NC12CC(n3ccc(-c4ccc(Cl)c(F)c4)c3)(C1)C2.
What is the InChIKey of tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is QSDBTKVXMYKWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c1-18(2,3)26-17(25)23-19-10-20(11-19,12-19)24-7-6-14(9-24)13-4-5-15(21)16(22)8-13/h4-9H,10-12H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 376.86 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 155634451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).