tert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate

C21H28BrNO4 — CID 101469761

IUPACtert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@]1(C(=O)OC(C)(C)C)CC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C21H28BrNO4/c1-19(2,3)26-17(24)21(23-18(25)27-20(4,5)6)12-11-15(13-21)14-7-9-16(22)10-8-14/h7-11H,12-13H2,1-6H3,(H,23,25)/t21-/m1/s1
InChIKeyPEFPJVFITDSHIC-OAQYLSRUSA-N
MW438.36 g/mol
LogP5.23
Rot. Bonds3

About tert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate

tert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate (PubChem CID 101469761) has the molecular formula C21H28BrNO4 and a molecular weight of 438.36 g/mol. Its IUPAC name is tert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate
PubChem CID101469761
Molecular FormulaC21H28BrNO4
Molecular Weight438.36 g/mol
Exact Mass437.12
IUPAC Nametert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@]1(C(=O)OC(C)(C)C)CC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C21H28BrNO4/c1-19(2,3)26-17(24)21(23-18(25)27-20(4,5)6)12-11-15(13-21)14-7-9-16(22)10-8-14/h7-11H,12-13H2,1-6H3,(H,23,25)/t21-/m1/s1
InChIKeyPEFPJVFITDSHIC-OAQYLSRUSA-N
XLogP5.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.36
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
tert-butyl N-[1-(4-bromophenyl)-3-fluorocyclobutyl]carbamate
CID 58229889
cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 93047912
tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate
CID 66620541
dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
CID 100949582
(1R)-5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 138109460
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
cis-trimethyl (1S,2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1,2,4-tricarboxylate
CID 10618437
methyl 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 67806787
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 165438952
tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate
CID 86695697

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate?
The IUPAC name of tert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate (CID 101469761) is tert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate is CC(C)(C)OC(=O)N[C@]1(C(=O)OC(C)(C)C)CC=C(c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate?
The InChIKey is PEFPJVFITDSHIC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28BrNO4/c1-19(2,3)26-17(24)21(23-18(25)27-20(4,5)6)12-11-15(13-21)14-7-9-16(22)10-8-14/h7-11H,12-13H2,1-6H3,(H,23,25)/t21-/m1/s1.
What are the key properties of tert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate?
tert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate has a molecular weight of 438.36 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 101469761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).