tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate

C15H21BrN2O2 — CID 122687772

IUPACtert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](N)(c2ccc(Br)cc2)C1
InChIInChI=1S/C15H21BrN2O2/c1-14(2,3)20-13(19)18-9-8-15(17,10-18)11-4-6-12(16)7-5-11/h4-7H,8-10,17H2,1-3H3/t15-/m1/s1
InChIKeyLXQHQBMICKSYJC-OAHLLOKOSA-N
MW341.25 g/mol
LogP3.24
Rot. Bonds1

About tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate (PubChem CID 122687772) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate
PubChem CID122687772
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Nametert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](N)(c2ccc(Br)cc2)C1
InChIInChI=1S/C15H21BrN2O2/c1-14(2,3)20-13(19)18-9-8-15(17,10-18)11-4-6-12(16)7-5-11/h4-7H,8-10,17H2,1-3H3/t15-/m1/s1
InChIKeyLXQHQBMICKSYJC-OAHLLOKOSA-N
XLogP3.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
CID 155194530
tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 139534423
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
CID 22076886
tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate
CID 156501542
tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 25129869
tert-butyl 2-[2-(4-bromophenyl)ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 176549771
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 134458754

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate (CID 122687772) is tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@](N)(c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate?
The InChIKey is LXQHQBMICKSYJC-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-14(2,3)20-13(19)18-9-8-15(17,10-18)11-4-6-12(16)7-5-11/h4-7H,8-10,17H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate has a molecular weight of 341.25 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 122687772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).