tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate

C23H29BrN2O2 — CID 160674172

IUPACtert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCNc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H29BrN2O2/c1-23(2,3)28-22(27)26-16-4-5-21(26)14-15-25-20-12-8-18(9-13-20)17-6-10-19(24)11-7-17/h6-13,21,25H,4-5,14-16H2,1-3H3
InChIKeyMISWGROOFFVTFJ-UHFFFAOYSA-N
MW445.40 g/mol
LogP6.32
Rot. Bonds5

About tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 160674172) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate
PubChem CID160674172
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC Nametert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCNc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H29BrN2O2/c1-23(2,3)28-22(27)26-16-4-5-21(26)14-15-25-20-12-8-18(9-13-20)17-6-10-19(24)11-7-17/h6-13,21,25H,4-5,14-16H2,1-3H3
InChIKeyMISWGROOFFVTFJ-UHFFFAOYSA-N
XLogP6.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 160674171
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate
CID 151316038
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate
CID 70231955
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244606
tert-butyl 2-[2-(5-fluoro-2-propan-2-ylanilino)ethyl]pyrrolidine-1-carboxylate
CID 176701380
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate
CID 106637002
tert-butyl 2-[2-(cyclohexylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate (CID 160674172) is tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCNc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is MISWGROOFFVTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O2/c1-23(2,3)28-22(27)26-16-4-5-21(26)14-15-25-20-12-8-18(9-13-20)17-6-10-19(24)11-7-17/h6-13,21,25H,4-5,14-16H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 445.40 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 160674172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).