tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate

C34H44Br2N4O5 — CID 159275202

IUPACtert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc(Br)cc1N.CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2cc(Br)ccc2C1
InChIInChI=1S/C17H23BrN2O3.C17H21BrN2O2/c1-17(2,3)23-16(22)20-8-4-5-14(20)15(21)9-11-6-7-12(18)10-13(11)19;1-17(2,3)22-16(21)20-8-4-5-15(20)14-9-11-6-7-12(18)10-13(11)19-14/h6-7,10,14H,4-5,8-9,19H2,1-3H3;6-7,10,15H,4-5,8-9H2,1-3H3/t14-;15-/m00/s1
InChIKeyKYFJTZCVLDEOGP-GMBRYWPFSA-N
MW748.56 g/mol
LogP8.02
Rot. Bonds4

About tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 159275202) has the molecular formula C34H44Br2N4O5 and a molecular weight of 748.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
PubChem CID159275202
Molecular FormulaC34H44Br2N4O5
Molecular Weight748.56 g/mol
Exact Mass746.17
IUPAC Nametert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc(Br)cc1N.CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2cc(Br)ccc2C1
InChIInChI=1S/C17H23BrN2O3.C17H21BrN2O2/c1-17(2,3)23-16(22)20-8-4-5-14(20)15(21)9-11-6-7-12(18)10-13(11)19;1-17(2,3)22-16(21)20-8-4-5-15(20)14-9-11-6-7-12(18)10-13(11)19-14/h6-7,10,14H,4-5,8-9,19H2,1-3H3;6-7,10,15H,4-5,8-9H2,1-3H3/t14-;15-/m00/s1
InChIKeyKYFJTZCVLDEOGP-GMBRYWPFSA-N
XLogP8.02
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.56
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate (CID 159275202) is tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc(Br)cc1N.CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2cc(Br)ccc2C1.
What is the InChIKey of tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is KYFJTZCVLDEOGP-GMBRYWPFSA-N. The full InChI is InChI=1S/C17H23BrN2O3.C17H21BrN2O2/c1-17(2,3)23-16(22)20-8-4-5-14(20)15(21)9-11-6-7-12(18)10-13(11)19;1-17(2,3)22-16(21)20-8-4-5-15(20)14-9-11-6-7-12(18)10-13(11)19-14/h6-7,10,14H,4-5,8-9,19H2,1-3H3;6-7,10,15H,4-5,8-9H2,1-3H3/t14-;15-/m00/s1.
What are the key properties of tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 748.56 g/mol, XLogP of 8.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 159275202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).